Details of the Drug

General Information of Drug (ID: DMQKOUZ)

• Drug Name: Tert-butyloxy carbonyl-D-Phe-pro-Arg-H
• Synonyms: CHEMBL104472; LY-178207; tert-butyloxy carbonyl-D-Phe-pro-Arg-H; AC1OCEOE; SCHEMBL7371676; BDBM50046360; BDBM50029511; {1-Benzyl-2-[2-(1-formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-carbamic acid tert-butyl ester; {(R)-1-Benzyl-2-[(S)-2-((S)-1-formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-carbamic acid tert-butyl ester; tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 502.6
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C25H38N6O5
  IUPAC Name: tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
  Canonical SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C=O
  InChI: InChI=1S/C25H38N6O5/c1-25(2,3)36-24(35)30-19(15-17-9-5-4-6-10-17)22(34)31-14-8-12-20(31)21(33)29-18(16-32)11-7-13-28-23(26)27/h4-6,9-10,16,18-20H,7-8,11-15H2,1-3H3,(H,29,33)(H,30,35)(H4,26,27,28)/t18-,19+,20-/m0/s1
  InChIKey: JDXUSWQJCGTBLN-ZCNNSNEGSA-N
• Cross-matching ID:
  PubChem CID: 6917805
  TTD ID: D03ZUM

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] Structure-activity study of tripeptide thrombin inhibitors using alpha-alkyl amino acids and other conformationally constrained amino acid substitu... J Med Chem. 1995 Oct 27;38(22):4446-53.