CD-161

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MedKoo CAT#: 407467

CAS#: 1627716-22-6

Description: 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

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CD-161
CAS# 1627716-22-6
Instruction

Theoretical Analysis

MedKoo Cat#: 407467
Name: CD-161
CAS#: 1627716-22-6
Chemical Formula: C26H21N5O2
Exact Mass: 435.17
Molecular Weight: 435.487
Elemental Analysis: C, 71.71; H, 4.86; N, 16.08; O, 7.35

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

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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:

Biological target:
In vitro activity:
In vivo activity:

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.

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:
In vitro protocol:
In vivo protocol:

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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