Details of the Drug

General Information of Drug (ID: DMV9RAN)

Drug Name
D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
Synonyms D-Phenylalanyl-N-(3-Methylbenzyl)-L-Prolinamide; DB07133; 51U
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 365.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H27N3O2
IUPAC Name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
Canonical SMILES
CC1=CC(=CC=C1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
InChIKey
CHKWABXWPATIIG-UXHICEINSA-N
Cross-matching ID
PubChem CID
25021183
DrugBank ID
DB07133
TTD ID
D0K3JC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.