UNC3866 | CAS# 1872382-47-2 | CAS#1872382-48-3 | CBX4 & CBX7 Antagonist

UNC3866
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WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 526869

CAS#: 1872382-47-2

Description: 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

CAS# 1872382-47-2

Instruction

Theoretical Analysis

MedKoo Cat#: 526869
Name: UNC3866
CAS#: 1872382-47-2
Chemical Formula: C43H66N6O8 Exact
Exact Mass: 794.49
Molecular Weight: 795.035
Elemental Analysis: C, 64.96; H, 8.37; N, 10.57; O, 16.10

Price and Availability

Size	Price	Availability	Quantity
100mg	USD 2250
200mg	USD 2950
500mg	USD 3950
1g	USD 5950
2g	USD 11850
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

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)

Instruction:

View handling instruction

Biological target:
In vitro activity:
In vivo activity:

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.

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:
In vitro protocol:
In vivo protocol:

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1: 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 Aug 29. [Epub ahead of print] PubMed PMID: 27571219.

2: 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. PubMed PMID: 27356154; PubMed Central PMCID: PMC5026585.

3: 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. PubMed PMID: 26807715; PubMed Central PMCID: PMC4755828.

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