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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

620.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.