(R)-2-(6-Fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one , PI3-kinase class I inhibitor, CAS No.911824-55-0, PI3-kinase class I inhibitor

CAS: 911824-55-0 Cat. No.: R671192 Molecular Weight: 420.4

Synonyms

BCP21203 | SCHEMBL1266201 | 2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one | (R)-2-(6-Fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one | 2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-((R)-8-fluoroch

Storage

Room temperature

Specifications

Synonyms

BCP21203 | SCHEMBL1266201 | 2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one | (R)-2-(6-Fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one | 2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-((R)-8-fluoroch

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

PI3-kinase class I inhibitor

Product Properties

• ALogP: 2.7

Names and Identifiers

• Canonical Smiles: C1COC2=C(C1N3C4=NC(=NC=C4NC3=O)N5C=NC6=C5C=C(C=C6)F)C=CC=C2F
• IUPAC Name: 2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
• InChIKey: DBXGGXLBTWZXBB-MRXNPFEDSA-N
• INCHI: 1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1
• Isomeric SMILES: C1COC2=C([C@@H]1N3C4=NC(=NC=C4NC3=O)N5C=NC6=C5C=C(C=C6)F)C=CC=C2F
• Molecular Weight: 420.4
• Reaxy-Rn: 12728404
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12728404&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purinones
• Alternative Parents: 1-benzopyrans Benzimidazoles Alkyl aryl ethers Pyrimidines and pyrimidine derivatives N-substituted imidazoles Benzenoids Aryl fluorides Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromane - Benzopyran - Purinone - 1-benzopyran - Benzimidazole - Alkyl aryl ether - Aryl fluoride - Aryl halide - N-substituted imidazole - Pyrimidine - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Urea - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole 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

Associated Targets(Human)

JAK3 Tclin Tyrosine-protein kinase JAK3 (2 Activities)

Discover Target: JAK3

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (2 Activities)

Discover Target: JAK2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

Discover Target: JAK1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

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

Mechanisms of Action