Details of the Drug

General Information of Drug (ID: DMXZNB2)

• Drug Name: KNI-102
• Synonyms: Kni-102; Kni 102; 139694-65-8; Rpi 312; CHEBI:80005; AHPBA 1a; Z-Asn-apns-pro-NH-t-but; RPI-312; Cbz-Asn-Apns-Pro-NH-tBu; AC1Q5L2D; BDBM4215; AC1L22E8; SCHEMBL2771668; Z-Asparaginyl-allophenylnorstatinyl-t-butylproline amide; CHEMBL3349847; DTXSID70161152; 1-(3-(N-alpha-Benzyloxycarbonyl-L-asparaginyl)amino-2-hydroxy-4-phenylbutyryl)-N-tert-butyl-L-prolinamide; C15654; benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 595.7
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C31H41N5O7
  IUPAC Name: benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
  Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
  InChI: InChI=1S/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/m0/s1
  InChIKey: XCVUOCMQYKSJJR-IGRGDXOOSA-N
• Cross-matching ID:
  PubChem CID: 65004
  ChEBI ID: CHEMBL80005
  CAS Number: 139694-65-8
  TTD ID: D05GQL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Protease (HIV PR)	TT5FNQT	POL_HV1B1	Modulator	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002506)
• [2] KNI-102, a novel tripeptide HIV protease inhibitor containing allophenylnorstatine as a transition-state mimic. Chem Pharm Bull (Tokyo). 1991 Nov;39(11):3088-90.