WAY-616361 - ≥98% , CAS No.730949-09-4

CAS: 730949-09-4 Cat. No.: W418400 Formula: C₁₇H₁₆N₄O₂ Peso molecolare: 308.33 PubChem CID: 135520066

GRADE & PURITY ≥98%

Storage

Room temperature

Panoramica

inhibitor of diphtheria toxin-like ADPribosyltransferase 3 (ARTD3); PARP-1 inhibitors;

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Proprietà del prodotto

ALogP

0.9

Conteggio HBD

2

Legame rotabile

5

Nomi e identificatori

Pubchem Sid

488202959

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202959

Sorrisi canonici

C1=CC=C2C(=C1)C(=O)NC(=N2)CCC(=O)NCC3=CC=CC=N3

IUPAC Name

3-(4-oxo-3H-quinazolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide

InChIKey

LHJLGHGHHDKLMY-UHFFFAOYSA-N

INCHI

1S/C17H16N4O2/c22-16(19-11-12-5-3-4-10-18-12)9-8-15-20-14-7-2-1-6-13(14)17(23)21-15/h1-7,10H,8-9,11H2,(H,19,22)(H,20,21,23)

Isomeri SMILES

C1=CC=C2C(=C1)C(=O)NC(=N2)CCC(=O)NCC3=CC=CC=N3

PubChem CID

135520066

Peso molecolare

308.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Pyridines and derivatives Fatty amides Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Fatty amide - Pyridine - Pyrimidine - Benzenoid - Fatty acyl - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

Obiettivi associati (umani)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)

Discover Target: PARP2

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

PARP3 Tclin Poly [ADP-ribose] polymerase 3 (206 Activities)

Discover Target: PARP3

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Obiettivi associati (non umani)

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 308.330 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 308.127 Da
• Monoisotopic Mass: 308.127 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 477.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 730949-09-4, the molecular formula is C17H16N4O2, and the molecular weight is 308.33 g/mol. InChIKey LHJLGHGHHDKLMY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.