LY3499446 - Moligand™ , Inhibitor of KRAS, CAS No.2409131-50-4, Inhibitor of KRAS

CAS: 2409131-50-4 Cat. No.: L611659 PubChem CID: 146472812

GRADE & PURITY Moligand™

Synonyms

2409131-50-4 | 1-(4-(7-(2-Amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one | QZJ1I2EN1V | LY3499446 | LY-3499446 | 2-Propen-1-one, 1-(4-(7-2-amino-7-fluoro-4-benzothiazolyl)-6-chloro-8-fluoro-4-quinazo

Storage

Room temperature

Specifications

Synonyms

2409131-50-4 | 1-(4-(7-(2-Amino-7-fluoro-1, 3-benzothiazol-4-yl)-6-chloro-8-fluoro-quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one | QZJ1I2EN1V | LY3499446 | LY-3499446 | 2-Propen-1-one, 1-(4-(7-2-amino-7-fluoro-4-benzothiazolyl)-6-chloro-8-fluoro-4-quinazo

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of KRAS

Names and Identifiers

• Canonical Smiles: C=CC(=O)N1CCN(CC1)c1ncnc2c(c(c(cc12)Cl)c1c2c(c(cc1)F)sc(n2)N)F
• IUPAC Name: 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• InChIKey: YNBBKDMAVRSYRE-UHFFFAOYSA-N
• INCHI: 1S/C22H17ClF2N6OS/c1-2-15(32)30-5-7-31(8-6-30)21-12-9-13(23)16(17(25)18(12)27-10-28-21)11-3-4-14(24)20-19(11)29-22(26)33-20/h2-4,9-10H,1,5-8H2,(H2,26,29)
• Isomeric SMILES: C=CC(=O)N1CCN(CC1)C2=NC=NC3=C(C(=C(C=C32)Cl)C4=C5C(=C(C=C4)F)SC(=N5)N)F
• PubChem CID: 146472812

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Quinazolinamines Benzothiazoles Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Benzenoids Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Quinazolinamine - Diazanaphthalene - Quinazoline - 1,3-benzothiazole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Azole - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Associated Targets(Human)

KRAS Tclin GTPase KRas (0 Activities)

Discover Target: KRAS

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