General Information of the Compound
Compound ID
CP0949799
Compound Name
N-(5-tert-butyl-2-methoxy-3-(methylsulfonamido)phenyl)-2-(4-(2-morpholinoethoxy)naphthalen-1-yl)-2-oxoacetamide hydrochloride
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Synonyms
1-Naphthaleneacetamide, N-(5-(1,1-dimethylethyl)-2-methoxy-3- ((methylsulfonyl)amino)phenyl)-4-(2-(4-morpholinyl)ethoxy)-alpha-oxo-, hydrochloride (1:1)
1252679-52-9
CHEMBL3402567
CS-0016951
HY-19900
ITX 5061
ITX-5061
ITX5061
J4RA8K2Q2A
UNII-J4RA8K2Q2A
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Structure
Formula
C30H38ClN3O7S
Molecular Weight
620.168
Canonical SMILES
COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.Cl
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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
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InChIKey
ICIJBYYMEBOTQP-UHFFFAOYSA-N
CAS
1252679-52-9
Physicochemical Property
logP
4.4716
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
123.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
42

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 56843466
ChEMBL ID
CHEMBL3402567
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06200, Scavenger receptor class B member 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 770 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ITX-5061 )
Drug Name ITX-5061
Company Itherx
Indication
Human immunodeficiency virus-1 infection
Phase 1