Details of the Drug

General Information of Drug (ID: DMCE8Q9)

• Drug Name: KH-164
• Synonyms: 115305-61-8; 141109-86-6; KH-161

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1017.3
  Logarithm of the Partition Coefficient (xlogp); 6.6
  Rotatable Bond Count (rotbonds); 26
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C57H76N8O9
  IUPAC Name: (2S)-1-[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC5=CC=CC=C54)NC(=O)C
  InChI: InChI=1S/C57H76N8O9/c1-34(2)28-43(49(67)33-50(68)60-45(29-35(3)4)53(70)62-44(52(58)69)30-38-18-10-8-11-19-38)61-56(73)51(36(5)6)64-54(71)46(31-39-20-12-9-13-21-39)63-55(72)48-26-17-27-65(48)57(74)47(59-37(7)66)32-41-24-16-23-40-22-14-15-25-42(40)41/h8-16,18-25,34-36,43-49,51,67H,17,26-33H2,1-7H3,(H2,58,69)(H,59,66)(H,60,68)(H,61,73)(H,62,70)(H,63,72)(H,64,71)/t43-,44-,45-,46-,47-,48-,49-,51-/m0/s1
  InChIKey: WBMREBMOCPFYEP-FKUHLYKMSA-N
• Cross-matching ID:
  PubChem CID: 471377
  TTD ID: D0B0XX

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	[1]

References

• [1] Impeded progression of Friend disease in mice by an inhibitor of retroviral proteases. J Acquir Immune Defic Syndr. 1993 Jan;6(1):24-31.