Details of the Drug

General Information of Drug (ID: DM3K8VM)

Drug Name

BMS-908662

Synonyms

BMS-908662; XL281; BMS 908662; BMS-908662 free base; 870603-16-0; GTPL7968; SCHEMBL10049428; SCHEMBL20299316; CHEMBL3545027; EXEL-2819; Carbamic acid, (5-(2-(5-chloro-2-methylphenyl)-2,3-dihydro-1-hydro; BMS908662; XL-281; XL 281; DB12854; Carbamic acid, N-(6-(2-(5-chloro-2-methylphenyl)-2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-1H-benzimidazol-2-yl)-, methyl ester; Methyl (5-(2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)-1H-benzimidazol-2-yl)carbamate, (+/-)-; Methyl (5-(2-(5-chloro-2-methyl

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

462.9

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H19ClN4O4
IUPAC Name: methyl N-[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
Canonical SMILES: CC1=C(C=C(C=C1)Cl)N2C(=O)C3=CC=CC=C3C2(C4=CC5=C(C=C4)N=C(N5)NC(=O)OC)O
InChI: InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,32)14-8-10-18-19(11-14)27-22(26-18)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)
InChIKey: MMNNTJYFHUDSKL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 56931136
CAS Number: 870603-16-0
DrugBank ID: DB12854
TTD ID: D0Z2FD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serine/threonine-protein kinase B-raf (BRAF)	TTWCGQT	BRAF_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serine/threonine-protein kinase B-raf (BRAF)	DTT	BRAF	3.00E-01	0.1	0.2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7968).
2	Clinical pipeline report, company report or official report of Exelixis (2011).