Details of the Drug

General Information of Drug (ID: DM2YWRL)

• Drug Name: AC-(D)PHE-PRO-BOROLYS-OH
• Synonyms: AC-(D)PHE-PRO-BOROLYS-OH; CHEMBL100109; AC1NRART; BDBM50288414; DB07658; N-acetyl-D-phenylalanyl-N-[(1R)-5-amino-1-(dihydroxyboranyl)pentyl]-L-prolinamide; 1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid (5-amino-1-dihydroxyboranyl-pentyl)-amide; [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-aminopentyl]boronic acid; (1R)-5-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentylboronic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 432.3
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 11
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 6
• Chemical Identifiers:
  Formula: C21H33BN4O5
  IUPAC Name: [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-aminopentyl]boronic acid
  Canonical SMILES: B([C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O
  InChI: InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
  InChIKey: UCQIHCRMWNRFNP-QYZOEREBSA-N
• Cross-matching ID:
  PubChem CID: 5288064
  DrugBank ID: DB07658
  TTD ID: D0R4AV

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.