BMS-986158 - Moligand™, ≥99% , Bromodomain and extra-terminal motif (BET) inhibitor, CAS No.1800340-40-2, Bromodomain and extra-terminal motif (BET) inhibitor

CAS: 1800340-40-2 Cat. No.: B414460 Molecular Weight: 495.62

COA

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BMS-986158 - Moligand™, ≥99% CAS No(1800340-40-2) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY Moligand™ ? ≥99%

Synonyms

BDBM296947 | s9691 | X8BW0MQ5PI | BMS986158 | BMS-986158 | AXC34040 | Bet inhibitor BMS-986158 | (S)-2-(3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-5H-pyrido[3,2-b]indol-7-yl)propan-2-ol | AC-36650 | US10112941, Examp

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

Moligand™, ≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Information

BMS-986158 BMS-986158 is a potent inhibitor of BET with IC50s of 6.6 nM and 5 nM in NCI-H211 small cell lung cancer (SCLC) cells and MDA-MB231 triple negative breast cancer (TNBC) cells, respectively.

Specifications

Synonyms

BDBM296947 | s9691 | X8BW0MQ5PI | BMS986158 | BMS-986158 | AXC34040 | Bet inhibitor BMS-986158 | (S)-2-(3-(1, 4-dimethyl-1H-1, 2, 3-triazol-5-yl)-5-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-5H-pyrido[3, 2-b]indol-7-yl)propan-2-ol | AC-36650 | US10112941, Examp

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

BMS-986158 is a potent inhibitor of BET with IC50s of 6.6\u2009nM and 5\u2009nM in NCI-H211 small cell lung cancer (SCLC) cells and MDA-MB231 triple negative breast cancer (TNBC) cells, respectively.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Bromodomain and extra-terminal motif (BET) inhibitor

Purity

≥99%

Product Properties

ALogP	4.1

Names and Identifiers

Canonical Smiles	CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3C(C5CCOCC5)C6=CC=CC=C6)C=C(C=C4)C(C)(C)O)N=C2
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
InChIKey	KGERZPVQIRYWRK-GDLZYMKVSA-N
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
Isomeric 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
Molecular Weight	495.62
Reaxy-Rn	28541046
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28541046&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyridines and derivatives
    - Subclass Pyridyltriazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Pyridyltriazoles
Intermediate Tree Nodes	Not available
Direct Parent	Pyridyl-1,2,3-triazoles
Alternative Parents	N-alkylindoles Indoles Substituted pyrroles Oxanes Benzene and substituted derivatives Triazoles Tertiary alcohols Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Pyridyl-1,2,3-triazole - N-alkylindole - Indole or derivatives - Indole - Benzenoid - Substituted pyrrole - Oxane - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,3-triazole - Triazole - Tertiary alcohol - Pyrrole - Azole - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pyridyl-1,2,3-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,3-triazole ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

BRD4 Tchem Bromodomain-containing protein 4 (0 Activities)

Discover Target: BRD4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SK-LU-1 (435 Activities)

Solubility	Solubility (25°C) In vitro DMSO: 25 mg/mL (50.44 mM); Ethanol: 3 mg/mL (6.05 mM); Water: Insoluble;
Molecular Weight	495.600 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	495.263 Da
Monoisotopic Mass	495.263 Da
Topological Polar Surface Area	78.000 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	769.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

BMS-986158 - Moligand™, ≥99% , Bromodomain and extra-terminal motif (BET) inhibitor, CAS No.1800340-40-2, Bromodomain and extra-terminal motif (BET) inhibitor

Why this grade

Storage & shipping

Quality documents

Literature proof

Overview

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

Customer Reviews

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