MedKoo Cat#: 555691 | Name: CLR01 sodium

Description:

WARNING: This product is for research use only, not for human or veterinary use.

CLR01 is a molecular tweezer. CLR01 reduces aggregated, pathologic, and seeding-competent α-synuclein in experimental multiple system atrophy. CLR01 inhibits aberrant superoxide dismutase 1 (SOD1) self-assembly in vitro and in the G93A-SOD1 mouse model of ALS. CLR01 inhibits Ebola and Zika virus infection. CLR01 Stabilizes a Disordered Protein-Protein Interface. CLR01, Modulates Aggregation of the Mutant p53 DNA Binding Domain and Inhibits Its Toxicity.

Chemical Structure

 CLR01 sodium
CLR01 sodium
CAS#1338489-62-5 (sodium)

Theoretical Analysis

MedKoo Cat#: 555691

Name: CLR01 sodium

CAS#: 1338489-62-5 (sodium)

Chemical Formula: C42H30Na2O8P2

Exact Mass:

Molecular Weight: 770.62

Elemental Analysis: C, 65.46; H, 3.92; Na, 5.97; O, 16.61; P, 8.04

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
1338489-62-5 (sodium) 1048735-84-7 (free acid)
Synonym
CLR01; CLR-01; CLR 01;
IUPAC/Chemical Name
5,22:7,20:9,18:11,16-Tetramethanononacene-8,19-diol, 5,7,9,11,16,18,20,22-octahydro-, 8,19-bis(dihydrogen phosphate), sodium salt (1:2), (5R,7R,9S,11S,16R,18R,20S,22S)-rel
InChi Key
YPPGAIFJDIXHFC-ABTKLHCTSA-L
InChi Code
InChI=1S/C42H32O8P2.2Na/c43-51(44,45)49-41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50-52(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23;;/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48);;/q;2*+1/p-2/t21-,22+,23+,24-,33-,34+,35+,36-;;
SMILES Code
[H][C@]1(C2)C3=CC([C@]4([H])C5=C(OP(O)([O-])=O)C([C@]6([H])C7=CC([C@]8([H])C9=CC=CC=C9[C@@]%10([H])C8)=C%10C=C7[C@@]%11([H])C6)=C%11C(OP(O)([O-])=O)=C5[C@@]%12([H])C4)=C%12C=C3[C@]2([H])C%13=C1C=CC=C%13.[Na+].[Na+]
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 770.62 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Hadrovic I, Rebmann P, Klärner FG, Bitan G, Schrader T. Molecular Lysine Tweezers Counteract Aberrant Protein Aggregation. Front Chem. 2019 Oct 1;7:657. doi: 10.3389/fchem.2019.00657. eCollection 2019. Review. PubMed PMID: 31632951; PubMed Central PMCID: PMC6779714. 2: Herrera-Vaquero M, Bouquio D, Kallab M, Biggs K, Nair G, Ochoa J, Heras-Garvin A, Heid C, Hadrovic I, Poewe W, Wenning GK, Klärner FG, Schrader T, Bitan G, Stefanova N. The molecular tweezer CLR01 reduces aggregated, pathologic, and seeding-competent α-synuclein in experimental multiple system atrophy. Biochim Biophys Acta Mol Basis Dis. 2019 Nov 1;1865(11):165513. doi: 10.1016/j.bbadis.2019.07.007. Epub 2019 Jul 16. PubMed PMID: 31319154. 3: Li L, Erwin N, Möbitz S, Niemeyer F, Schrader T, Winter RHA. Dissociation of the Signaling Protein K-Ras4B from Lipid Membranes Induced by a Molecular Tweezer. Chemistry. 2019 Jul 25;25(42):9827-9833. doi: 10.1002/chem.201901861. Epub 2019 Jul 1. PubMed PMID: 31141233. 4: Shi M, Xu D. Molecular Dynamics Investigations Suggest a Non-specific Recognition Strategy of 14-3-3σ Protein by Tweezer: Implication for the Inhibition Mechanism. Front Chem. 2019 Apr 17;7:237. doi: 10.3389/fchem.2019.00237. eCollection 2019. PubMed PMID: 31058132; PubMed Central PMCID: PMC6478809. 5: Despres C, Di J, Cantrelle FX, Li Z, Huvent I, Chambraud B, Zhao J, Chen J, Chen S, Lippens G, Zhang F, Linhardt R, Wang C, Klärner FG, Schrader T, Landrieu I, Bitan G, Smet-Nocca C. Major Differences between the Self-Assembly and Seeding Behavior of Heparin-Induced and in Vitro Phosphorylated Tau and Their Modulation by Potential Inhibitors. ACS Chem Biol. 2019 Jun 21;14(6):1363-1379. doi: 10.1021/acschembio.9b00325. Epub 2019 May 15. PubMed PMID: 31046227; PubMed Central PMCID: PMC6636790. 6: Shuaib S, Saini RK, Goyal D, Goyal B. Impact of K16A and K28A mutation on the structure and dynamics of amyloid-β(42) peptide in Alzheimer's disease: key insights from molecular dynamics simulations. J Biomol Struct Dyn. 2019 Mar 1:1-14. doi: 10.1080/07391102.2019.1586587. [Epub ahead of print] PubMed PMID: 30821624. 7: Malik R, Meng H, Wongkongkathep P, Corrales CI, Sepanj N, Atlasi RS, Klärner FG, Schrader T, Spencer MJ, Loo JA, Wiedau M, Bitan G. The molecular tweezer CLR01 inhibits aberrant superoxide dismutase 1 (SOD1) self-assembly in vitro and in the G93A-SOD1 mouse model of ALS. J Biol Chem. 2019 Mar 8;294(10):3501-3513. doi: 10.1074/jbc.RA118.005940. Epub 2019 Jan 2. PubMed PMID: 30602569; PubMed Central PMCID: PMC6416427. 8: Nshanian M, Lantz C, Wongkongkathep P, Schrader T, Klärner FG, Blümke A, Despres C, Ehrmann M, Smet-Nocca C, Bitan G, Loo JA. Native Top-Down Mass Spectrometry and Ion Mobility Spectrometry of the Interaction of Tau Protein with a Molecular Tweezer Assembly Modulator. J Am Soc Mass Spectrom. 2019 Jan;30(1):16-23. doi: 10.1007/s13361-018-2027-6. Epub 2018 Jul 30. Erratum in: J Am Soc Mass Spectrom. 2019 Mar;30(3):561. PubMed PMID: 30062477; PubMed Central PMCID: PMC6320309. 9: Mittal S, Bravo-Rodriguez K, Sanchez-Garcia E. Mechanism of Inhibition of Beta Amyloid Toxicity by Supramolecular Tweezers. J Phys Chem B. 2018 Apr 19;122(15):4196-4205. doi: 10.1021/acs.jpcb.7b10530. Epub 2018 Apr 9. PubMed PMID: 29630377. 10: Röcker AE, Müller JA, Dietzel E, Harms M, Krüger F, Heid C, Sowislok A, Riber CF, Kupke A, Lippold S, von Einem J, Beer J, Knöll B, Becker S, Schmidt-Chanasit J, Otto M, Vapalahti O, Zelikin AN, Bitan G, Schrader T, Münch J. The molecular tweezer CLR01 inhibits Ebola and Zika virus infection. Antiviral Res. 2018 Apr;152:26-35. doi: 10.1016/j.antiviral.2018.02.003. Epub 2018 Feb 8. PubMed PMID: 29428508. 11: Bier D, Mittal S, Bravo-Rodriguez K, Sowislok A, Guillory X, Briels J, Heid C, Bartel M, Wettig B, Brunsveld L, Sanchez-Garcia E, Schrader T, Ottmann C. The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein Interface. J Am Chem Soc. 2017 Nov 15;139(45):16256-16263. doi: 10.1021/jacs.7b07939. Epub 2017 Nov 2. PubMed PMID: 29039919; PubMed Central PMCID: PMC5691318. 12: Xu N, Bitan G, Schrader T, Klärner FG, Osinska H, Robbins J. Inhibition of Mutant αB Crystallin-Induced Protein Aggregation by a Molecular Tweezer. J Am Heart Assoc. 2017 Aug 8;6(8). pii: e006182. doi: 10.1161/JAHA.117.006182. PubMed PMID: 28862927; PubMed Central PMCID: PMC5586456. 13: Richter F, Subramaniam SR, Magen I, Lee P, Hayes J, Attar A, Zhu C, Franich NR, Bove N, De La Rosa K, Kwong J, Klärner FG, Schrader T, Chesselet MF, Bitan G. A Molecular Tweezer Ameliorates Motor Deficits in Mice Overexpressing α-Synuclein. Neurotherapeutics. 2017 Oct;14(4):1107-1119. doi: 10.1007/s13311-017-0544-9. PubMed PMID: 28585223; PubMed Central PMCID: PMC5722755. 14: Vöpel T, Bravo-Rodriguez K, Mittal S, Vachharajani S, Gnutt D, Sharma A, Steinhof A, Fatoba O, Ellrichmann G, Nshanian M, Heid C, Loo JA, Klärner FG, Schrader T, Bitan G, Wanker EE, Ebbinghaus S, Sanchez-Garcia E. Inhibition of Huntingtin Exon-1 Aggregation by the Molecular Tweezer CLR01. J Am Chem Soc. 2017 Apr 26;139(16):5640-5643. doi: 10.1021/jacs.6b11039. Epub 2017 Apr 13. PubMed PMID: 28406616; PubMed Central PMCID: PMC5506490. 15: Lulla A, Barnhill L, Bitan G, Ivanova MI, Nguyen B, O'Donnell K, Stahl MC, Yamashiro C, Klärner FG, Schrader T, Sagasti A, Bronstein JM. Neurotoxicity of the Parkinson Disease-Associated Pesticide Ziram Is Synuclein-Dependent in Zebrafish Embryos. Environ Health Perspect. 2016 Nov;124(11):1766-1775. Epub 2016 Jun 15. PubMed PMID: 27301718; PubMed Central PMCID: PMC5089875. 16: Fogerson SM, van Brummen AJ, Busch DJ, Allen SR, Roychaudhuri R, Banks SM, Klärner FG, Schrader T, Bitan G, Morgan JR. Reducing synuclein accumulation improves neuronal survival after spinal cord injury. Exp Neurol. 2016 Apr;278:105-15. doi: 10.1016/j.expneurol.2016.02.004. Epub 2016 Feb 13. PubMed PMID: 26854933; PubMed Central PMCID: PMC4788542. 17: Mallon M, Dutt S, Schrader T, Crowley PB. Protein Camouflage: Supramolecular Anion Recognition by Ubiquitin. Chembiochem. 2016 Apr 15;17(8):774-83. doi: 10.1002/cbic.201500477. Epub 2016 Mar 15. PubMed PMID: 26818656. 18: Malishev R, Nandi S, Kolusheva S, Levi-Kalisman Y, Klärner FG, Schrader T, Bitan G, Jelinek R. Toxicity inhibitors protect lipid membranes from disruption by Aβ42. ACS Chem Neurosci. 2015 Nov 18;6(11):1860-9. doi: 10.1021/acschemneuro.5b00200. Epub 2015 Sep 9. PubMed PMID: 26317327. 19: Lump E, Castellano LM, Meier C, Seeliger J, Erwin N, Sperlich B, Stürzel CM, Usmani S, Hammond RM, von Einem J, Gerold G, Kreppel F, Bravo-Rodriguez K, Pietschmann T, Holmes VM, Palesch D, Zirafi O, Weissman D, Sowislok A, Wettig B, Heid C, Kirchhoff F, Weil T, Klärner FG, Schrader T, Bitan G, Sanchez-Garcia E, Winter R, Shorter J, Münch J. A molecular tweezer antagonizes seminal amyloids and HIV infection. Elife. 2015 Aug 18;4. pii: e05397. doi: 10.7554/eLife.05397. PubMed PMID: 26284498; PubMed Central PMCID: PMC4536748. 20: Herzog G, Shmueli MD, Levy L, Engel L, Gazit E, Klärner FG, Schrader T, Bitan G, Segal D. The Lys-Specific Molecular Tweezer, CLR01, Modulates Aggregation of the Mutant p53 DNA Binding Domain and Inhibits Its Toxicity. Biochemistry. 2015 Jun 23;54(24):3729-38. doi: 10.1021/bi501092p. Epub 2015 Jun 11. PubMed PMID: 26030124.