Details of the Drug

General Information of Drug (ID: DMQATPN)

Drug Name
CAA0225
Synonyms CAA0225; CAA-0225; GTPL6532; (2S,3S)-2-N-[(1S)-1-(benzylcarbamoyl)-2-phenylethyl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
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): 1 Molecular Weight (mw) 487.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H29N3O5
IUPAC Name
(2S,3S)-2-N-[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
Canonical SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)[C@@H]3[C@H](O3)C(=O)NCCC4=CC=C(C=C4)O
InChI
InChI=1S/C28H29N3O5/c32-22-13-11-19(12-14-22)15-16-29-27(34)24-25(36-24)28(35)31-23(17-20-7-3-1-4-8-20)26(33)30-18-21-9-5-2-6-10-21/h1-14,23-25,32H,15-18H2,(H,29,34)(H,30,33)(H,31,35)/t23-,24-,25-/m0/s1
InChIKey
ZMZQYVMNDRBKLO-SDHOMARFSA-N
Cross-matching ID
PubChem CID
50909779
TTD ID
D01YTS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin L (CTSL) TT36ETB CATL1_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: 6532).
2 Characterization of CAA0225, a novel inhibitor specific for cathepsin L, as a probe for autophagic proteolysis. Biol Pharm Bull. 2009 Mar;32(3):475-9.