BMS-986158 (Standard)

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Description

BMS-986158 (Standard) is the analytical standard of BMS-986158. This product is intended for research and analytical applications. BMS-986158 is a potent BET inhibitor with IC50s of 6.6 and 5 nM in NCI-H211 small cell lung cancer (SCLC) cells and MDA-MB231 triple negative breast cancer (TNBC) cells, respectively[1].

CAS Number

1800340-40-2

Target

Epigenetic Reader Domain; Reference Standards

Related Pathways

Epigenetics; Others

Field of Research

Cancer

Smiles

OC(C)(C)C1=CC=C2C(N([C@H](C3=CC=CC=C3)C4CCOCC4)C5=C2N=CC(C6=C(C)N=NN6C)=C5)=C1

Molecular Formula

C30H33N5O2

Molecular Weight

495.62

References & Citations

[1]Yin M, et al. Potent BRD4 inhibitor suppresses cancer cell-macrophage interaction. Nat Commun. 2020 Apr 14;11 (1) :1833.

Shipping Conditions

Room temperature

Scientific Category

Reference Standards

Chemical Information

Bms-986158

BMS-986158 is under investigation in clinical trial NCT02419417 (Study of BMS-986158 in Subjects With Select Advanced Cancers).

CAS Number	1800340-40-2
PubChem CID	118196485
IUPAC Name	2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
Molecular Formula	C30H33N5O2
Molecular Weight	495.6
XLogP	4.1
Topological Polar Surface Area	78
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	37
Formal Charge	0
Complexity	769

SMILES

CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3[C@@H](C5CCOCC5)C6=CC=CC=C6)C=C(C=C4)C(C)(C)O)N=C2

InChI

InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1

InChIKey

KGERZPVQIRYWRK-GDLZYMKVSA-N

Chemical Structure

2D Structure

CAS: 1800340-40-2

CID: 118196485

Formula: C30H33N5O2

MW: 495.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	495.6
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	495.26342531
Monoisotopic Mass	495.26342531
Topological Polar Surface Area	78 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	769
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T14685-01	BMS-986158
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A19442-25	BMS-986158 25mg
A19442-1	BMS-986158 1mg
A19442-10	BMS-986158 10mg

BMS-986158 (Standard)

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