Details of the Drug

General Information of Drug (ID: DMU3OR1)

Drug Name
PD-169469
Synonyms CHEMBL42420; PD-169469; SCHEMBL7404078; BDBM12074; alpha-arylsulfonylamino carboxylate 2R; (2R)-2-{[4-(4-bromophenyl)benzene]sulfonamido}-3-methylbutanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 412.3
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H18BrNO4S
IUPAC Name
(2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
Canonical SMILES
CC(C)[C@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H18BrNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m1/s1
InChIKey
GJOCABIDMCKCEG-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
10549609
ChEBI ID
CHEMBL42420
TTD ID
D02EFQ
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-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [1]
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates. J Med Chem. 2006 Feb 9;49(3):923-31.