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MedKoo Cat#: 526869 | Name: UNC3866
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Description:

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

UNC3866 is a potent and selective antagonist of CBX4 and CBX7 chromodomains with (Kd ≈ 100 nM). It is 6- to 63-fold selective for these chromodomains over the other CBX and CDY chromodomains. UNC3866 was also highly selective versus >250 other molecular targets including chromatin regulatory proteins and a general pharmacology panel. UNC3866 was enabled in part by the use of molecular dynamics simulations performed with CBX7 and its endogenous substrate.

Chemical Structure

UNC3866
UNC3866
CAS# 1872382-47-2

Theoretical Analysis

MedKoo Cat#: 526869

Name: UNC3866

CAS#: 1872382-47-2

Chemical Formula: C43H66N6O8 Exact

Exact Mass: 794.4942

Molecular Weight: 795.04

Elemental Analysis: C, 64.96; H, 8.37; N, 10.57; O, 16.10

Price and Availability

Size Price Availability Quantity
100mg USD 2,250.00
200mg USD 2,950.00
500mg USD 3,950.00
1g USD 5,950.00
2g USD 11,850.00
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Related CAS #
1872382-47-2 (free base) 1872382-48-3 (TFA salt)
Synonym
UNC3866, UNC-3866, UNC 3866
IUPAC/Chemical Name
(3S,6S,9S,12S,15S)-methyl 3-benzyl-1-(4-(tert-butyl)phenyl)-12-(4-(diethylamino)butyl)-15-(hydroxymethyl)-9-isobutyl-6-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oate
InChi Key
UMRRDXVUROEIKJ-JCXBGQGISA-N
InChi Code
InChI=1S/C43H66N6O8/c1-10-49(11-2)24-16-15-19-33(39(53)48-36(27-50)42(56)57-9)45-41(55)34(25-28(3)4)46-37(51)29(5)44-40(54)35(26-30-17-13-12-14-18-30)47-38(52)31-20-22-32(23-21-31)43(6,7)8/h12-14,17-18,20-23,28-29,33-36,50H,10-11,15-16,19,24-27H2,1-9H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)/t29-,33-,34-,35-,36-/m0/s1
SMILES Code
CC(C)(C)C1=CC=C(C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN(CC)CC)C(N[C@@H](CO)C(OC)=O)=O)=O)=O)=O)=O)C=C1
Appearance
White to off-white 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
>2 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
Related CAS# 1872382-47-2 (free base) 1872382-48-3 (TFA salt)

Preparing Stock Solutions

The following data is based on the product molecular weight 795.04 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: Osborne HC, Foster BM, Al-Hazmi H, Meyer S, Larrosa I, Schmidt CK. Small- Molecule Inhibition of CBX4/7 Hypersensitises Homologous Recombination-Impaired Cancer to Radiation by Compromising CtIP-Mediated DNA End Resection. Cancers (Basel). 2024 Jun 6;16(11):2155. doi: 10.3390/cancers16112155. PMID: 38893273; PMCID: PMC11172190. 2: Zhao W, Ma B, Tian Z, Han H, Tang J, Dong B, An G, Cao B, Wang B. Inhibiting CBX4 efficiently protects hepatocellular carcinoma cells against sorafenib resistance. Br J Cancer. 2021 Mar;124(7):1237-1248. doi: 10.1038/s41416-020-01240-6. Epub 2021 Jan 21. PMID: 33473171; PMCID: PMC8007794. 3: Zhang Y, Zhang JJ, Liu XH, Wang L. CBX7 suppression prevents ischemia- reperfusion injury-induced endoplasmic reticulum stress through the Nrf-2/HO-1 pathway. Am J Physiol Renal Physiol. 2020 Jun 1;318(6):F1531-F1538. doi: 10.1152/ajprenal.00088.2020. Epub 2020 May 11. PMID: 32390514. 4: Liu H, Li Z, Li L. Corrigendum to "The molecular selectivity of UNC3866 inhibitor for Polycomb CBX7 protein from molecular dynamics simulation" [Comput. Biol. Chem. 74 (2018) 339-346]. Comput Biol Chem. 2018 Dec;77:455. doi: 10.1016/j.compbiolchem.2018.07.006. Epub 2018 Jul 13. Erratum for: Comput Biol Chem. 2018 Jun;74:339-346. doi: 10.1016/j.compbiolchem.2018.04.005. PMID: 30017697. 5: Liu H, Li Z, Li L. The molecular selectivity of UNC3866 inhibitor for Polycomb CBX7 protein from molecular dynamics simulation. Comput Biol Chem. 2018 Jun;74:339-346. doi: 10.1016/j.compbiolchem.2018.04.005. Epub 2018 Apr 10. Erratum in: Comput Biol Chem. 2018 Dec;77:455. doi: 10.1016/j.compbiolchem.2018.07.006. PMID: 29723807. 6: Stuckey JI, Simpson C, Norris-Drouin JL, Cholensky SH, Lee J, Pasca R, Cheng N, Dickson BM, Pearce KH, Frye SV, James LI. Structure-Activity Relationships and Kinetic Studies of Peptidic Antagonists of CBX Chromodomains. J Med Chem. 2016 Oct 13;59(19):8913-8923. doi: 10.1021/acs.jmedchem.6b00801. Epub 2016 Sep 19. PMID: 27571219; PMCID: PMC5063714. 7: Barnash KD, Lamb KN, Stuckey JI, Norris JL, Cholensky SH, Kireev DB, Frye SV, James LI. Chromodomain Ligand Optimization via Target-Class Directed Combinatorial Repurposing. ACS Chem Biol. 2016 Sep 16;11(9):2475-83. doi: 10.1021/acschembio.6b00415. Epub 2016 Jul 14. PMID: 27356154; PMCID: PMC5026585. 8: Stuckey JI, Dickson BM, Cheng N, Liu Y, Norris JL, Cholensky SH, Tempel W, Qin S, Huber KG, Sagum C, Black K, Li F, Huang XP, Roth BL, Baughman BM, Senisterra G, Pattenden SG, Vedadi M, Brown PJ, Bedford MT, Min J, Arrowsmith CH, James LI, Frye SV. A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1. Nat Chem Biol. 2016 Mar;12(3):180-7. doi: 10.1038/nchembio.2007. Epub 2016 Jan 25. Erratum in: Nat Chem Biol. 2019 Aug;15(8):846. doi: 10.1038/s41589-019-0242-5. PMID: 26807715; PMCID: PMC4755828.