10-benzyl-2-(2-chlorophenyl)-7,8,9,11-tetrahydro-3H-pyrazolo[4,5]pyrido[5,6-a][1,4]diazepine-1,5-dione - Moligand™ , Inhibitor of cytochrome b-245 beta chain;Inhibitor of NADPH oxidase 1;Inhibitor of NADPH oxidase 4;Inhibitor of NADPH oxidase 5, CAS No.B6, Inhibitor of cytochrome b-245 beta chain;Inhibitor of NADPH oxidase 1;Inhibitor of NADPH oxidase 4;Inhibitor of NADPH oxidase 5

CAS: B609411 Cat. No.: B609411 PubChem CID: 51035721

GRADE & PURITY Moligand™

Synonyms

compound 7c

Storage

Room temperature

Specifications

Synonyms

compound 7c

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of cytochrome b-245 beta chain;Inhibitor of NADPH oxidase 1;Inhibitor of NADPH oxidase 4;Inhibitor of NADPH oxidase 5

Names and Identifiers

• Canonical Smiles: Clc1ccccc1n1[nH]c2c(c1=O)c1CN(CCCn1c(=O)c2)Cc1ccccc1
• IUPAC Name: 10-benzyl-2-(2-chlorophenyl)-7,8,9,11-tetrahydro-3H-pyrazolo[4,5]pyrido[5,6-a][1,4]diazepine-1,5-dione
• InChIKey: DISVMXDWAMMVLT-UHFFFAOYSA-N
• 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
• Isomeric SMILES: C1CN(CC2=C3C(=CC(=O)N2C1)NN(C3=O)C4=CC=CC=C4Cl)CC5=CC=CC=C5
• PubChem CID: 51035721

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyridodiazepines Benzylamines Phenylmethylamines Aralkylamines Pyridinones Chlorobenzenes Aryl chlorides Pyrazolones Heteroaromatic compounds Vinylogous amides Lactams Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrido-para-diazepine - Benzylamine - Phenylmethylamine - Chlorobenzene - Halobenzene - Pyridinone - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrazolinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYBB Tchem Cytochrome b-245 heavy chain (1 Activities)

Discover Target: CYBB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NOX1 Tchem NADPH oxidase 1 (1 Activities)

Discover Target: NOX1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NOX4 Tchem NADPH oxidase 4 (1 Activities)

Discover Target: NOX4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NOX5 Tchem NADPH oxidase 5 (1 Activities)

Discover Target: NOX5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)