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]
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
ChEBI ID
CHEMBL3545027
CAS Number
870603-16-0
UNII
DW2NWI3TFN
DrugBank ID
DB12854
TTD ID
D0Z2FD
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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]
Molecular Interaction Atlas (MIA) 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) 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).