Details of the Drug

General Information of Drug (ID: DM702MU)

• Drug Name: ITX-5061
• Synonyms: ITX5061; UNII-J4RA8K2Q2A; J4RA8K2Q2A; ITX-5061; 1252679-52-9; ITX 5061; CHEMBL3402567; HY-19900; CS-0016951; 1-Naphthaleneacetamide, N-(5-(1,1-dimethylethyl)-2-methoxy-3- ((methylsulfonyl)amino)phenyl)-4-(2-(4-morpholinyl)ethoxy)-alpha-oxo-, hydrochloride (1:1)

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 620.2
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 11
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 9
• Chemical Identifiers:
  Formula: C30H38ClN3O7S
  IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide;hydrochloride
  Canonical SMILES: CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C3=CC=CC=C32)OCCN4CCOCC4.Cl
  InChI: InChI=1S/C30H37N3O7S.ClH/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33;/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35);1H
  InChIKey: ICIJBYYMEBOTQP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56843466
  CAS Number: 1252679-52-9
  TTD ID: D0TX5P
  INTEDE ID: DR1804
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[2]
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[2]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[2]
Cytochrome P450 3A5 (CYP3A5)	DEIBDNY	CP3A5_HUMAN	Substrate	[2]

References

• [1] ClinicalTrials.gov (NCT01165359) Evaluating the Safety of ITX 5061 in Treatment-Naive Hepatitis C (HCV)-Infected Adults. U.S. National Institutes of Health.
• [2] ITX 5061 quantitation in human plasma with reverse phase liquid chromatography and mass spectrometry detection. Antivir Ther. 2013;18(3):329-36.