compound 7c [PMID: 22041175]   Click here for help

GtoPdb Ligand ID: 9931

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 7c [PMID: 22041175] is a novel dual NOX4/NOX1 inhibitor that ameliorates bleomycin-induced pulmonary fibrosis, a finding which suggests that targeting the NOX4/1 activity as a potential molecular mechanism for the treatment of idiopathic pulmonary fibrosis [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 62.51
Molecular weight 420.14
XLogP 4.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccccc1n1[nH]c2c(c1=O)c1CN(CCCn1c(=O)c2)Cc1ccccc1
Isomeric SMILES Clc1ccccc1n1[nH]c2c(c1=O)c1CN(CCCn1c(=O)c2)Cc1ccccc1
InChI InChI=1S/C23H21ClN4O2/c24-17-9-4-5-10-19(17)28-23(30)22-18(25-28)13-21(29)27-12-6-11-26(15-20(22)27)14-16-7-2-1-3-8-16/h1-5,7-10,13,25H,6,11-12,14-15H2
InChI Key DISVMXDWAMMVLT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
10-benzyl-2-(2-chlorophenyl)-7,8,9,11-tetrahydro-3H-pyrazolo[4,5]pyrido[5,6-a][1,4]diazepine-1,5-dione
Database Links Click here for help
BindingDB Ligand 50359523
ChEMBL Ligand CHEMBL1962788
GtoPdb PubChem SID 363894225
PubChem CID 51035721
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