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
ChEBI ID
CHEMBL3145341
TTD ID
D0I9PF
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 [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.