DELEOBUVIR SODIUM

Details

Stereochemistry	ACHIRAL
Molecular Formula	C34H32BrN6O3.Na
Molecular Weight	675.55
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].CN1C2=CC(\C=C\C([O-])=O)=CC=C2N=C1C3(CCC3)NC(=O)C4=CC5=C(C=C4)C(C6CCCC6)=C(N5C)C7=NC=C(Br)C=N7

InChI

InChIKey=YJADTGFGJMFOLM-KJEVSKRMSA-M

InChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/q;+1/p-1/b13-9+;

HIDE SMILES / InChI

Molecular Formula	C34H32BrN6O3
Molecular Weight	652.56
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/24735613 | http://www.natap.org/2014/HCV/011714_02.htm

Deleobuvir is a drug for the treatment of Hepatitis C, developed by Boehringer Ingelheim. Deleobuvir is a non-nucleoside HCV NS5B polymerase inhibitor that reversibly and noncovalently binds to the thumb pocket 1. It has shown rapid and strong antiviral activity when administered in combination with peginterferon-a2a and ribavirin. In 2014 Boehringer Ingelheim decided to halt further development of deleobuvir because preliminary analysis of phase 3 clinical trials indicated a low efficacy of the drug.

Originator

Approval Year

PubMed

Title	Date	PubMed
Current race in the development of DAAs (direct-acting antivirals) against HCV.	2014 Jun 15	24735613

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 17:18:56 GMT 2023` Edited by `admin` on `Fri Dec 15 17:18:56 GMT 2023`
Record UNII	6X4T3L6431
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DELEOBUVIR SODIUM

Official Name

English

BI 207127 NA

Code

English

BI-207127 NA

Code

English

2-PROPENOIC ACID, 3-(2-(1-(((2-(5-BROMO-2-PYRIMIDINYL)-3-CYCLOPENTYL-1-METHYL-1H-INDOL-6-YL)CARBONYL)AMINO)CYCLOBUTYL)-1-METHYL-1H-BENZIMIDAZOL-6-YL)-, SODIUM SALT (1:1), (2E)-

Systematic Name

English

BI-207127NA

Code

English

BI-207127 SODIUM SALT

Code

English

Sodium (2E)-3-{2-[1-({[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indol-6-yl]carbonyl}amino)cyclobutyl]-1-methyl-1H-benzimidazol-6-yl}prop-2-enoate

Systematic Name

English

DELEOBUVIR SODIUM [JAN]

Common Name

English

Deleobuvir sodium [WHO-DD]

Common Name

English

DELEOBUVIR SODIUM [USAN]

Common Name

English

Code System Code Type Description

FDA UNII

6X4T3L6431