Details of the Drug

General Information of Drug (ID: DMH3YBR)

Drug Name
2-(biphenyl-4-ylsulfonamido)pentanedioic acid
Synonyms
CHEMBL475540; 2-(Biphenyl-4-sulfonylamino)-pentanedioic acid; SR-01000365325; BAS 07869980; AC1LD9LY; 2-(biphenyl-4-ylsulfonamido)pentanedioic acid; MLS000075919; CHEBI:91838; HMS2373B21; ML034; BDBM50247207; AKOS000737926; AKOS024284065; MCULE-3770968562; ST072428; SMR000014780; 2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid; SR-01000365325-1; SR-01000365325-3; 2-{[(4-phenylphenyl)sulfonyl]amino}pentanedioic 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) 363.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H17NO6S
IUPAC Name
2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid
Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C17H17NO6S/c19-16(20)11-10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)(H,21,22)
InChIKey
IQGHPUPMOUUHPP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
644601
ChEBI ID
CHEBI:91838
CAS Number
193808-18-3
TTD ID
D03SNK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-13 (MMP-13) TTHY57M MMP13_HUMAN Inhibitor [1]
Matrix metalloproteinase-8 (MMP-8) TTGA1IV MMP8_HUMAN Inhibitor [1]
Matrix metalloproteinase-9 (MMP-9) TT6X50U MMP9_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Ranking the selectivity of PubChem screening hits by activity-based protein profiling: MMP13 as a case study. Bioorg Med Chem. 2009 Feb 1;17(3):1101-8.