WAY-312187 - 10mM in DMSO , CAS No.1609385-99-0

CAS: 1609385-99-0 Cat. No.: W421933 Molecular Weight: 283.28 PubChem CID: 5733934

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Pim-1 kinase inhibitors

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 1.487
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 528767859
• Canonical Smiles: C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)C=CC3=CC=CO3)O
• IUPAC Name: 3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one
• InChIKey: INXITDUVMMOWQZ-BQYQJAHWSA-N
• INCHI: 1S/C16H13NO4/c18-11(7-8-12-4-3-9-21-12)10-16(20)13-5-1-2-6-14(13)17-15(16)19/h1-9,20H,10H2,(H,17,19)/b8-7+
• Isomeric SMILES: C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)/C=C/C3=CC=CO3)O
• PubChem CID: 5733934
• Molecular Weight: 283.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: b'-hydroxy-alpha,beta-unsaturated ketones Benzenoids Beta-hydroxy ketones Tertiary alcohols Acryloyl compounds Heteroaromatic compounds Furans Enones Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Aldehydes Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - B'-hydroxy-alpha,beta-unsaturated-ketone - Beta-hydroxy ketone - Benzenoid - Acryloyl-group - Enone - Furan - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Tertiary alcohol - Carboxamide group - Ketone - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Oxacycle - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aldehyde - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 283.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 283.084 Da
• Monoisotopic Mass: 283.084 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 461.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1