Details of the Drug

General Information of Drug (ID: DM613NQ)

Drug Name
PMID18790648C10
Synonyms GTPL8665; BDBM50265077
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 728.8
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C38H41N4O7PS
IUPAC Name
[(2S)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(2-methoxyphenyl)sulfanylmethyl]-3-oxopropyl]-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
Canonical SMILES
COC1=CC=CC=C1SC[C@H](CP(=O)([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N
InChI
InChI=1S/C38H41N4O7PS/c1-48-33-18-10-11-19-34(33)51-25-29(37(44)41-32(36(39)43)21-28-22-40-31-17-9-8-16-30(28)31)24-50(46,47)35(20-26-12-4-2-5-13-26)42-38(45)49-23-27-14-6-3-7-15-27/h2-19,22,29,32,35,40H,20-21,23-25H2,1H3,(H2,39,43)(H,41,44)(H,42,45)(H,46,47)/t29-,32-,35+/m0/s1
InChIKey
YDDMVPLLJTZTQL-LAABSITASA-N
Cross-matching ID
PubChem CID
44580457
ChEBI ID
CHEMBL447457
TTD ID
D01UNE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-11 (MMP-11) TTZW4MV MMP11_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Specific targeting of metzincin family members with small-molecule inhibitors: progress toward a multifarious challenge. Bioorg Med Chem. 2008 Oct 1;16(19):8781-94.