AZ10417808 - Moligand™,≥98% , Inhibitor of Caspase 3, CAS No.331645-84-2, Inhibitor of Caspase 3

CAS: 331645-84-2 Cat. No.: A607827 Molecular Weight: 434.23 PubChem CID: 135665263

GRADE & PURITY Moligand™, ≥98%

Synonyms

BRD-K36258877-001-01-5 | CHEBI:92637 | DTXSID30587874 | 2-(3,4-dichloroanilino)-6-nitro-4-oxo-N-prop-2-enyl-3H-quinazoline-8-carboxamide | HMS3268N21 | AZ10417808 | AZ-10417808 | 2-[(3,4-DICHLOROPHENYL)AMINO]-1,4-DIHYDRO-6-NITRO-4-OXO-N-2-PROPENYL-8-QUINA

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AZ-10417808 is a selective caspase-3 inhibitor. AZ-10417808 blocks apoptosis signaling pathway by inhibiting caspase-3 activity. AZ-10417808 can be used to study the effect of nicotine on plasmacytoid dendritic cell migration.

Specifications

Synonyms

BRD-K36258877-001-01-5 | CHEBI:92637 | DTXSID30587874 | 2-(3, 4-dichloroanilino)-6-nitro-4-oxo-N-prop-2-enyl-3H-quinazoline-8-carboxamide | HMS3268N21 | AZ10417808 | AZ-10417808 | 2-[(3, 4-DICHLOROPHENYL)AMINO]-1, 4-DIHYDRO-6-NITRO-4-OXO-N-2-PROPENYL-8-QUINA

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Caspase 3

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C=CCNC(=O)C1=CC(=CC2=C1N=C(NC2=O)NC3=CC(=C(C=C3)Cl)Cl)[N+](=O)[O-]
• IUPAC Name: 2-(3,4-dichloroanilino)-6-nitro-4-oxo-N-prop-2-enyl-3H-quinazoline-8-carboxamide
• InChIKey: VUBILPOZTRGZJK-UHFFFAOYSA-N
• INCHI: 1S/C18H13Cl2N5O4/c1-2-5-21-16(26)11-7-10(25(28)29)8-12-15(11)23-18(24-17(12)27)22-9-3-4-13(19)14(20)6-9/h2-4,6-8H,1,5H2,(H,21,26)(H2,22,23,24,27)
• Isomeric SMILES: C=CCNC(=O)C1=CC(=CC2=C1N=C(NC2=O)NC3=CC(=C(C=C3)Cl)Cl)[N+](=O)[O-]
• PubChem CID: 135665263
• Molecular Weight: 434.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Aniline and substituted anilines Dichlorobenzenes Nitroaromatic compounds Pyrimidones Aminopyrimidines and derivatives Aryl chlorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organochlorides Organopnictogen compounds Organic zwitterions Hydrocarbon derivatives Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - 1,2-dichlorobenzene - Nitroaromatic compound - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Organic nitro compound - Carboxamide group - Amino acid or derivatives - C-nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Azacycle - Organic zwitterion - Amine - Organic nitrogen compound - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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)

CASP3 Tchem Caspase-3 (1 Activities)

Discover Target: CASP3

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 434.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 433.034 Da
• Monoisotopic Mass: 433.034 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 713.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1