Details of the Drug

General Information of Drug (ID: DMZF3E9)

• Drug Name: KNT-5
• Synonyms: KNT-5

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 391.9
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 3
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 5
• Chemical Identifiers:
  Formula: C21H26ClNO4
  IUPAC Name: (1S,5R,13S,17R)-17-[cyclopropylmethyl(methyl)amino]-8-hydroxy-6,16-dioxapentacyclo[9.5.2.01,13.05,13.07,12]octadeca-7,9,11-trien-4-one;hydrochloride
  Canonical SMILES: CN(CC1CC1)[C@@H]2CC3=C4C(=C(C=C3)O)O[C@@H]5[C@@]46[C@]2(CCC5=O)OCC6.Cl
  InChI: InChI=1S/C21H25NO4.ClH/c1-22(11-12-2-3-12)16-10-13-4-5-14(23)18-17(13)20-8-9-25-21(16,20)7-6-15(24)19(20)26-18;/h4-5,12,16,19,23H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-;/m1./s1
  InChIKey: BJCCGWJRMXDEPD-OPHZJPRHSA-N
• Cross-matching ID:
  PubChem CID: 46232162
  TTD ID: D0G2YV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor mu (MOP)	TTKWM86	OPRM_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
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

References

• [1] Investigation of Beckett-Casy model 1: synthesis of novel 16,17-seco-naltrexone derivatives and their pharmacology. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1055-8.