Details of the Drug

General Information of Drug (ID: DMY3CKG)

Drug Name
example 166 (WO2014154727)
Synonyms GTPL7892; SCHEMBL18725165; example 166 [WO2014154727]; 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
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) 414.9
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H19ClN2O3S
IUPAC Name
3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chlorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
Canonical SMILES
CC1=CN=C(S1)C(CC(=O)O)C2=CC(=CC(=C2)C3=CC=CC(=C3)CC(=O)N)Cl
InChI
InChI=1S/C21H19ClN2O3S/c1-12-11-24-21(28-12)18(10-20(26)27)16-7-15(8-17(22)9-16)14-4-2-3-13(5-14)6-19(23)25/h2-5,7-9,11,18H,6,10H2,1H3,(H2,23,25)(H,26,27)
InChIKey
SRVXSISGYBMIHR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
78426198
TTD ID
D01QJT
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
Cathepsin A (CTSA) TT5NILS PPGB_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7892).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1581).