Details of the Drug

General Information of Drug (ID: DMQCMFU)

Drug Name
4-(methyl(4-phenylthiazol-2-yl)amino)phenol
Synonyms
CHEMBL460515; 4-[Methyl-(4-phenyl-thiazol-2-yl)-amino]-phenol; 4-(methyl(4-phenylthiazol-2-yl)amino)phenol; AC1LDK73; MLS000075845; cid_649391; ZINC813364; HMS2534H13; BDBM50247460; AKOS000563578; SMR000014954; BAS 08769335; SR-01000322128; SR-01000322128-1
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) 282.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H14N2OS
IUPAC Name
4-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]phenol
Canonical SMILES
CN(C1=CC=C(C=C1)O)C2=NC(=CS2)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2OS/c1-18(13-7-9-14(19)10-8-13)16-17-15(11-20-16)12-5-3-2-4-6-12/h2-11,19H,1H3
InChIKey
XDKOSPFALAXPJO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
649391
TTD ID
D0I0WP

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]
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-13 (MMP-13) DTT MMP13 1.25E-03 0.76 1.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 High throughput screening of potentially selective MMP-13 exosite inhibitors utilizing a triple-helical FRET substrate. Bioorg Med Chem. 2009 Feb 1;17(3):990-1005.