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
• #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
  TTD ID: D0GR2H

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]

References

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