MedKoo Cat#: 555659 | Name: MSC1094308
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Description:

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

MSC1094308 is a Non-Competitive Inhibitor of VCP/p97 and VPS4 Reveals Conserved Allosteric Circuits in Type I and II AAA ATPases. MSC1094308 binds to a previously characterized drugable hotspot of p97, thereby inhibiting the D2 ATPase activity. Our results furthermore indicate that a similar allosteric site exists in VPS4B, suggesting conserved allosteric circuits and drugable sites in both type I and II AAA ATPases. Our results may thus guide future chemical tool and drug discovery efforts for the biomedically relevant AAA ATPases.

Chemical Structure

MSC1094308
MSC1094308
CAS#2219320-08-6

Theoretical Analysis

MedKoo Cat#: 555659

Name: MSC1094308

CAS#: 2219320-08-6

Chemical Formula: C29H29F3N2

Exact Mass: 462.2283

Molecular Weight: 462.56

Elemental Analysis: C, 75.30; H, 6.32; F, 12.32; N, 6.06

Price and Availability

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5mg USD 325.00
25mg USD 850.00
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Related CAS #
No Data
Synonym
MSC1094308; MSC-1094308; MSC 1094308;
IUPAC/Chemical Name
N-((6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl)-4,4-bis(4-fluorophenyl)butan-1-amine
InChi Key
OCZIMUMAPGQEBH-UHFFFAOYSA-N
InChi Code
InChI=1S/C29H29F3N2/c30-22-8-4-20(5-9-22)25(21-6-10-23(31)11-7-21)2-1-15-33-18-19-3-13-28-26(16-19)27-17-24(32)12-14-29(27)34-28/h4-12,14,17,19,25,33-34H,1-3,13,15-16,18H2
SMILES Code
FC1=CC=C(C(C2=CC=C(F)C=C2)CCCNCC3CCC(NC4=C5C=C(F)C=C4)=C5C3)C=C1
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
Product Data
Biological target:
MSC1094308 is a non-competitive and reversible VPS4B/p97 (VCP) (I/II type AAA ATPase) allosteric inhibitor, with IC50 values of 0.71 μM and 7.2 μM for VPS4B and p97.
In vitro activity:
This study characterizes the compound MSC1094308 as a reversible, allosteric inhibitor of the type II AAA ATPase human ubiquitin-directed unfoldase (VCP)/p97 and the type I AAA ATPase VPS4B. Subsequent proteomic, genetic and biochemical studies indicate that MSC1094308 binds to a previously characterized drugable hotspot of p97, thereby inhibiting the D2 ATPase activity. Reference: Angew Chem Int Ed Engl. 2018 Feb 5;57(6):1576-1580. https://pubmed.ncbi.nlm.nih.gov/29271116/
In vivo activity:
TBD
Solvent mg/mL mM
Solubility
DMSO 50.0 108.09
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 462.56 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
Formulation protocol:
Pöhler R, Krahn JH, van den Boom J, Dobrynin G, Kaschani F, Eggenweiler HM, Zenke FT, Kaiser M, Meyer H. A Non-Competitive Inhibitor of VCP/p97 and VPS4 Reveals Conserved Allosteric Circuits in Type I and II AAA ATPases. Angew Chem Int Ed Engl. 2018 Feb 5;57(6):1576-1580. doi: 10.1002/anie.201711429. Epub 2018 Jan 15. PMID: 29271116.
In vitro protocol:
Pöhler R, Krahn JH, van den Boom J, Dobrynin G, Kaschani F, Eggenweiler HM, Zenke FT, Kaiser M, Meyer H. A Non-Competitive Inhibitor of VCP/p97 and VPS4 Reveals Conserved Allosteric Circuits in Type I and II AAA ATPases. Angew Chem Int Ed Engl. 2018 Feb 5;57(6):1576-1580. doi: 10.1002/anie.201711429. Epub 2018 Jan 15. PMID: 29271116.
In vivo protocol:
TBD
1: Pöhler R, Krahn JH, van den Boom J, Dobrynin G, Kaschani F, Eggenweiler HM, Zenke FT, Kaiser M, Meyer H. A Non-Competitive Inhibitor of VCP/p97 and VPS4 Reveals Conserved Allosteric Circuits in Type I and II AAA ATPases. Angew Chem Int Ed Engl. 2018 Feb 5;57(6):1576-1580. doi: 10.1002/anie.201711429. Epub 2018 Jan 15. PubMed PMID: 29271116.