Details of the Drug

General Information of Drug (ID: DM8R3N0)

Drug Name
BMY-44621
Synonyms CHEMBL304794; BDBM50290020; (S)-5-Guanidino-2-[[1-(phenylacetyl)-L-prolyl]amino]pentanal; (S)-1-Phenylacetyl-pyrrolidine-2-carboxylic acid ((S)-1-formyl-4-guanidino-butyl)-amide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 373.4
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H27N5O3
IUPAC Name
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
Canonical SMILES
C1C[C@H](N(C1)C(=O)CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C=O
InChI
InChI=1S/C19H27N5O3/c20-19(21)22-10-4-8-15(13-25)23-18(27)16-9-5-11-24(16)17(26)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-16H,4-5,8-12H2,(H,23,27)(H4,20,21,22)/t15-,16-/m0/s1
InChIKey
FWMLVCYBCSOEBZ-HOTGVXAUSA-N
Cross-matching ID
PubChem CID
11740077
ChEBI ID
CHEMBL304794
TTD ID
D0GR2H
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
Cationic trypsinogen (PRSS1) TT2WR1T TRY1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design and synthesis of conformationally constrained arginal thrombin inhibitors, Bioorg. Med. Chem. Lett. 7(17):2205-2210 (1997).