Details of the Drug

General Information of Drug (ID: DMEWVG8)

Drug Name
PMID24900526C1
Synonyms
107491-28-1; AC1LHVED; BAS 06984707; CBKinase1_016190; CBKinase1_003790; MLS000124060; GTPL7870; CTK7J5343; MolPort-002-007-625; ZINC470145; MFCD03876460; BDBM50400562; AKOS000302705; MCULE-5295604199; SMR000124614; DB-016663; TR-042640; ST50281836
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): 0 Molecular Weight (mw) 291.32
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H13NO4S
IUPAC Name
2-[(4-phenylphenyl)sulfonylamino]acetic acid
Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C14H13NO4S/c16-14(17)10-15-20(18,19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
InChIKey
ZIAFXLGSGMQYPL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
893637
TTD ID
D0YN1A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-12 (MMP-12) TTXZ0KQ MMP12_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Matrix metalloproteinase-12 (MMP-12) DTT MMP12 1.22E-106 5.08 3.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Target-Activated Prodrugs (TAPs) for the Autoregulated Inhibition of MMP12. ACS Med Chem Lett. 2012 Jul 14;3(8):653-7.