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]
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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

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]

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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.