Details of the Drug

General Information of Drug (ID: DM6TYRA)

• Drug Name: Cbz-Val-Pro-Val-(2-benzoxazole)
• Synonyms: CHEMBL108783; Cbz-Val-Pro-Val-(2-benzoxazole); BDBM50031199; ((S)-1-{(S)-2-[(S)-1-(Benzooxazole-2-carbonyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid benzyl ester

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 548.6
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H36N4O6
  IUPAC Name: benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
  Canonical SMILES: CC(C)[C@@H](C(=O)C1=NC2=CC=CC=C2O1)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4
  InChI: InChI=1S/C30H36N4O6/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-25H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/t22-,24-,25-/m0/s1
  InChIKey: MRIBOSDZTNAJSS-HVCNVCAESA-N
• Cross-matching ID:
  PubChem CID: 10053241
  TTD ID: D03BNM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neutrophil elastase (NE)	DTT	ELANE	2.35E-01	-0.55	-0.82

References

• [1] Inhibitors of proteases and amide hydrolases that employ an alpha-ketoheterocycle as a key enabling functionality. Bioorg Med Chem. 2008 Feb 15;16(4):1562-95.