Details of the Drug

General Information of Drug (ID: DM3JQCF)

Drug Name
SB-223245
Synonyms
SB-223245; CHEMBL50106; SCHEMBL245523; BDBM50059133; {7-[(1H-Benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid; {(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 421.4
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H23N5O4
IUPAC Name
2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Canonical SMILES
CN1CC2=C(C=CC(=C2)C(=O)N(C)CC3=NC4=CC=CC=C4N3)N[C@H](C1=O)CC(=O)O
InChI
InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
InChIKey
PVNQAXDNDZYXIW-SFHVURJKSA-N
Cross-matching ID
PubChem CID
9823503
ChEBI ID
CHEMBL50106
TTD ID
D0LT1S
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-V (ITGAV) TTT1R2L ITAV_HUMAN Inhibitor [1]
ITGB3 messenger RNA (ITGB3 mRNA) TTJA1ZO ITB3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of an imidazopyridine-containing 1,4-benzodiazepine nonpeptide vitronectin receptor (alpha v beta 3) antagonist with efficacy in a resten... Bioorg Med Chem Lett. 1998 Nov 17;8(22):3171-6.