CD161 | CD-161 | CAS#1627716-22-6

MedKoo Cat#: 407467 | Name: CD-161

Description:

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

CD-161 is a potent and orally bioavailable BET inhibitor. CD-161 has excellent microsomal stability and good oral pharmacokinetics in rats and mice. Orally administered, CD-161 achieves significant antitumor activity in the MV4-11 leukemia and MDA-MB-231 triple-negative breast cancer xenograft models in mice.

Chemical Structure

CD-161

CAS#1627716-22-6

Theoretical Analysis

MedKoo Cat#: 407467

Name: CD-161

CAS#: 1627716-22-6

Chemical Formula: C26H21N5O2

Exact Mass: 435.1695

Molecular Weight: 435.49

Elemental Analysis: C, 71.71; H, 4.86; N, 16.08; O, 7.35

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 #

No Data

Synonym

CD-161; CD161; CD 161.

IUPAC/Chemical Name

4‑(6-Methoxy-2-methyl-4-(quinolin-4-yl)‑9H‑pyrimido[4,5‑b]indol-7-yl)-3,5-dimethylisoxazole

InChi Key

AEANZCXROGPSBY-UHFFFAOYSA-N

InChi Code

InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)

SMILES Code

CC1=C(C2=CC3=C(C=C2OC)C4=C(C5=CC=NC6=CC=CC=C56)N=C(C)N=C4N3)C(C)=NO1

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

>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

Instruction

View handling instruction

Preparing Stock Solutions

The following data is based on the product molecular weight 435.49 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

Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor Yujun Zhao, Longchuan Bai, Liu Liu, Donna McEachern, Jeanne A. Stuckey, Jennifer L. Meagher, Chao-Yie Yang, Xu Ran, Bing Zhou, Yang Hu, Xiaoqin Li, Bo Wen, Ting Zhao, Siwei Li, Duxin Sun, and Shaomeng Wang Publication Date (Web): May 2, 2017 (Article) DOI: 10.1021/acs.jmedchem.7b00193