Details of the Drug

General Information of Drug (ID: DM459Q7)

Drug Name
BMS-833923
Synonyms
BMS-833923; 1059734-66-5; BMS 833923; XL139; XL 139; BMS833923; UNII-41J7ZJ239R; N-(2-Methyl-5-((methylamino)methyl)phenyl)-4-((4-phenylquinazolin-2-yl)amino)benzamide; 41J7ZJ239R; XL-139; C30H27N5O; N-(2-methyl-5-((methylamino)methyl)phenyl)-4-(4-phenylquinazolin-2-ylamino)benzamide; Benzamide, N-[2-methyl-5-[(methylamino)methyl]phenyl]-4-[(4-phenyl-2-quinazolinyl)amino]-; BMS-833923 free base anhydrous; XL139 mesylate; SCHEMBL4138073; GTPL8202; CHEMBL3545403; EX-A789; MolPort-035-395-837; HMS3653O09; BCP07837; AOB87352
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1b [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 473.6
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H27N5O
IUPAC Name
N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
Canonical SMILES
CC1=C(C=C(C=C1)CNC)NC(=O)C2=CC=C(C=C2)NC3=NC4=CC=CC=C4C(=N3)C5=CC=CC=C5
InChI
InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)
InChIKey
KLRRGBHZCJLIEL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57662985
CAS Number
1059734-66-5
TTD ID
D03DUY
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Smoothened homolog (SMO) TT8J1S3 SMO_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
Smoothened homolog (SMO) DTT SMO 4.01E-06 -0.18 -0.35
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: 8202).
2 Clinical pipeline report, company report or official report of Exelixis (2011).