Details of the Drug

General Information of Drug (ID: DM1A0WU)

Drug Name
Cyclohexane carboxamide derivative 2
Synonyms PMID28699813-Compound-18
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 570.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H30BrF2N3O2
IUPAC Name
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-fluorophenyl)-(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)F)C5=CC(=NC=C5)F
InChI
InChI=1S/C29H30BrF2N3O2/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
SPLGKYRHYYLJLJ-OCYUSGCXSA-N
Cross-matching ID
PubChem CID
54670150
ChEBI ID
CHEMBL3652599
TTD ID
D03WDH
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 Prolylcarboxypeptidase (PrCP) inhibitors and the therapeutic uses thereof: a patent review.Expert Opin Ther Pat. 2017 Oct;27(10):1077-1088.