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
TTD ID
D01UNE

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.