Details of the Drug

General Information of Drug (ID: DM6RY4F)

Drug Name
PMID22861813C8a
Synonyms GTPL7891; BDBM50396558; s61
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) 383.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H18FN3O4
IUPAC Name
(3S)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
Canonical SMILES
CC1=CC=CC=C1[C@H](CC(=O)O)NC(=O)C2=CC(=O)N(N2)C3=CC=CC=C3F
InChI
InChI=1S/C20H18FN3O4/c1-12-6-2-3-7-13(12)15(11-19(26)27)22-20(28)16-10-18(25)24(23-16)17-9-5-4-8-14(17)21/h2-10,15,23H,11H2,1H3,(H,22,28)(H,26,27)/t15-/m0/s1
InChIKey
DGGLFHJMXJUSDG-HNNXBMFYSA-N
Cross-matching ID
PubChem CID
60182322
TTD ID
D0I9PF

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel beta-amino acid derivatives as inhibitors of cathepsin A. J Med Chem. 2012 Sep 13;55(17):7636-49.