LY3177833 - Moligand™,≥99% , CAS No.1627696-51-8

CAS: 1627696-51-8 Cat. No.: L648774 Molecular Weight: 309.30 PubChem CID: 81689696

GRADE & PURITY Moligand™, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

LY3177833 is an active inhibitor of CDC7 and pMCM2, with IC50 values of 3.3 nM and 290 nM respectively. LY3177833 is an aging inducer.

Specifications

Specifications & Purity

Moligand™, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1(C2=C(C=C(C=C2)C3=CNN=C3)C(=O)N1)C4=NC=NC=C4F
• IUPAC Name: (3R)-3-(5-fluoropyrimidin-4-yl)-3-methyl-6-(1H-pyrazol-4-yl)-2H-isoindol-1-one
• InChIKey: KNLVLWZENYQYRT-MRXNPFEDSA-N
• INCHI: 1S/C16H12FN5O/c1-16(14-13(17)7-18-8-19-14)12-3-2-9(10-5-20-21-6-10)4-11(12)15(23)22-16/h2-8H,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
• Isomeric SMILES: C[C@@]1(C2=C(C=C(C=C2)C3=CNN=C3)C(=O)N1)C4=NC=NC=C4F
• PubChem CID: 81689696
• Molecular Weight: 309.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Halopyrimidines Benzenoids Aryl fluorides Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Halopyrimidine - Aryl fluoride - Aryl halide - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Pyrazole - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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

• Solubility: DMSO : ≥ 30 mg/mL (96.99 mM)
• Molecular Weight: 309.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 309.103 Da
• Monoisotopic Mass: 309.103 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 477.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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