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

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).