(2-((3-NITROPHENYL)CARBONYLAMINO)-1-(3-OXIDANYLPROPYL)BENZIMIDAZOL-5-YL) 2,2-DIMETHYLPROPANOATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H24N4O6
Molecular Weight	440.4492
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (2-((3-NITROPHENYL)CARBONYLAMINO)-1-(3-OXIDANYLPROPYL)BENZIMIDAZOL-5-YL) 2,2-DIMETHYLPROPANOATE

Structure Search

SMILES

CC(C)(C)C(=O)OC1=CC2=C(C=C1)N(CCCO)C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)=N2

InChI

InChIKey=CEAYRKIZESVQSN-UHFFFAOYSA-N

InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)

HIDE SMILES / InChI

Molecular Formula	C22H24N4O6
Molecular Weight	440.4492
Charge	0
Count

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

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Interleukin-1 receptor-associated kinase 4 9 Target ID: CHEMBL3778 Sources: https://www.ncbi.nlm.nih.gov/pubmed/17161373	Inhibitor 8504

PubMed

Title	Date	PubMed
Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper.	2006-12	17161373

Substance Class	Chemical Created by `admin` on `Wed Apr 02 08:06:45 GMT 2025` Edited by `admin` on `Wed Apr 02 08:06:45 GMT 2025`
Record UNII	QOL8WS9UXV
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2-((3-NITROPHENYL)CARBONYLAMINO)-1-(3-OXIDANYLPROPYL)BENZIMIDAZOL-5-YL) 2,2-DIMETHYLPROPANOATE

Systematic Name

English

1-(3-HYDROXYPROPYL)-2-((3-NITROBENZOYL)AMINO)-1H-BENZIMIDAZOL-5-YL 2,2-DIMETHYLPROPANOATE

Preferred Name

English

3-NITRO-N-(1-(3-HYDROXYPROPYL)-5-(2,2-DIMETHYLPROPIONYLOXY)-1H-BENZIMIDAZOL-2-YL)BENZAMIDE

Systematic Name

English

PROPANOIC ACID, 2,2-DIMETHYL-, 1-(3-HYDROXYPROPYL)-2-((3-NITROBENZOYL)AMINO)-1H-BENZIMIDAZOL-5-YL ESTER

Systematic Name

English

Code System Code Type Description

PUBCHEM

11987888

Created by admin on Wed Apr 02 08:06:45 GMT 2025 , Edited by admin on Wed Apr 02 08:06:45 GMT 2025

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CAS

509093-60-1

Created by admin on Wed Apr 02 08:06:45 GMT 2025 , Edited by admin on Wed Apr 02 08:06:45 GMT 2025

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EPA CompTox

DTXSID30475262

Created by admin on Wed Apr 02 08:06:45 GMT 2025 , Edited by admin on Wed Apr 02 08:06:45 GMT 2025

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FDA UNII

QOL8WS9UXV

Created by admin on Wed Apr 02 08:06:45 GMT 2025 , Edited by admin on Wed Apr 02 08:06:45 GMT 2025

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