WAY-320144 - ≥98% , CAS No.313275-18-2

CAS: 313275-18-2 Cat. No.: W418343 Formula: C₂₃H₂₁N₃O₄ Molecular Weight: 403.43054 PubChem CID: 3931510

GRADE & PURITY ≥98%

Storage

Room temperature

Overview

Antitumor histone acetyl transferase inhibitors; sirtuin modulators; sirtuin modulators; sirtuin modulators; sirtuin modulators; sirtuin modulators;

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

ALogP

4.006

HBD Count

2

Rotatable Bond

6

Names and Identifiers

Pubchem Sid

504762796

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762796

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4N3

IUPAC Name

N-[2-(1H-benzimidazol-2-yl)phenyl]-3,4,5-trimethoxybenzamide

InChIKey

RNRJVBBDMLIESA-UHFFFAOYSA-N

INCHI

1S/C23H21N3O4/c1-28-19-12-14(13-20(29-2)21(19)30-3)23(27)26-16-9-5-4-8-15(16)22-24-17-10-6-7-11-18(17)25-22/h4-13H,1-3H3,(H,24,25)(H,26,27)

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4N3

PubChem CID

3931510

Molecular Weight

403.43054

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Benzanilides Phenylimidazoles Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - Benzanilide - Aromatic anilide - 2-phenylimidazole - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 403.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 403.153 Da
• Monoisotopic Mass: 403.153 Da
• Topological Polar Surface Area: 85.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 563.000
• 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