Details of the Drug

General Information of Drug (ID: DMPHV7K)

• Drug Name: AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
• Synonyms: AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH; AC1NRAS2; DB07660; N-acetyl-D-phenylalanyl-N-[(1R)-4-amino-1-(dihydroxyboranyl)butyl]-L-prolinamide; (1R)-4-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}butylboronic acid; [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 418.3
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 10
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 6
• Chemical Identifiers:
  Formula: C20H31BN4O5
  IUPAC Name: [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic acid
  Canonical SMILES: B([C@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O
  InChI: InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1
  InChIKey: YKWKWNKWBGQECF-SQNIBIBYSA-N
• Cross-matching ID:
  PubChem CID: 5288067
  DrugBank ID: DB07660
  TTD ID: D0E9ON

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]

References

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