Details of the Drug

General Information of Drug (ID: DMHNR63)

Drug Name
D-phenylalanyl-N-benzyl-L-prolinamide
Synonyms
D-Phenylalanyl-N-Benzyl-L-Prolinamide; CHEMBL116597; BDBM50133518; DB07143; (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-benzylpyrrolidine-2-carboxamide; (S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid benzylamide; (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethyl)pyrrolidine-2-carboxamide
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) 351.4
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H25N3O2
IUPAC Name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-benzylpyrrolidine-2-carboxamide
Canonical SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
InChIKey
MEPJWLFTTFHOQO-MOPGFXCFSA-N
Cross-matching ID
PubChem CID
25113125
ChEBI ID
CHEMBL116597
DrugBank ID
DB07143
TTD ID
D08EUH
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
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.