Details of the Drug

General Information of Drug (ID: DMWUZP1)

Drug Name
PMID24157366C35
Synonyms GTPL8554; BDBM50443348; US8669252, 12
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): 2 Molecular Weight (mw) 586.9
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C29H30BrClFN3O2
IUPAC Name
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-fluoropyridin-4-yl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
Canonical SMILES
C1C[C@H]([C@@H](C[C@@H]1N2CCOCC2)C3=CC=C(C=C3)Br)C(=O)NC(C4=CC=C(C=C4)Cl)C5=CC(=NC=C5)F
InChI
InChI=1S/C29H30BrClFN3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
InChIKey
ABJSOROVZZKJGI-OCYUSGCXSA-N
Cross-matching ID
PubChem CID
54670056
ChEBI ID
CHEMBL3086040
TTD ID
D0N6AM
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
Prolylcarboxypeptidase (PRCP) TTTJZ4M PCP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery and optimization of orally active cyclohexane-based prolylcarboxypeptidase (PrCP) inhibitors. Bioorg Med Chem Lett. 2013 Dec 1;23(23):6228-33.