GSK864 - Moligand™,≥97% , CAS No.1816331-66-4

CAS: 1816331-66-4 Cat. No.: G646178 Molecular Weight: 558.6 PubChem CID: 91864701

GRADE & PURITY Moligand™, ≥97%

Synonyms

(S)-1-(4-Fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

GSK864, a chemical probe, is an isocitrate dehydrogenase 1 (IDH1) mutant inhibitor; inhibits IDH1 mutants R132C, R132H, and R132G with IC50 values of 8.8, 15.2 and 16.6 nM.

Specifications

Synonyms

(S)-1-(4-Fluorobenzyl)-N3-(4-methoxy-3, 5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4, 5, 6, 7-tetrahydro-1H-pyrazolo[4, 3-c]pyridine-3, 7-dicarboxamide

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

GSK864 is an isocitrate dehydrogenase 1 ( IDH1 ) mutant inhibitor; inhibits IDH1 mutants R132C, R132H, and R132G with IC 50 values of 8.8, 15.2 and 16.6 nM.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1OC)C)NC(=O)C2=NN(C3=C2CN(CC3(C)C(=O)N)C(=O)C4=CC=CN4)CC5=CC=C(C=C5)F
• IUPAC Name: (7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,3-c]pyridine-3,7-dicarboxamide
• InChIKey: DUCNNEYLFOQFSW-PMERELPUSA-N
• INCHI: 1S/C30H31FN6O4/c1-17-12-21(13-18(2)25(17)41-4)34-27(38)24-22-15-36(28(39)23-6-5-11-33-23)16-30(3,29(32)40)26(22)37(35-24)14-19-7-9-20(31)10-8-19/h5-13,33H,14-16H2,1-4H3,(H2,32,40)(H,34,38)/t30-/m0/s1
• Isomeric SMILES: CC1=CC(=CC(=C1OC)C)NC(=O)C2=NN(C3=C2CN(C[C@]3(C)C(=O)N)C(=O)C4=CC=CN4)CC5=CC=C(C=C5)F
• PubChem CID: 91864701
• Molecular Weight: 558.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Methoxyanilines m-Xylenes Methoxybenzenes Anisoles 2-heteroaryl carboxamides Phenoxy compounds Pyrazole-5-carboxamides Pyrrole carboxamides Alkyl aryl ethers Fluorobenzenes Aryl fluorides Substituted pyrroles Heteroaromatic compounds Tertiary carboxylic acid amides Primary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Methoxyaniline - 2-heteroaryl carboxamide - Anisole - Phenoxy compound - Phenol ether - Pyrrole-2-carboxamide - M-xylene - Xylene - Pyrazole-5-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Substituted pyrrole - Aryl fluoride - Aryl halide - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Pyrazole - Azole - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (179.02 mM; Need ultrasonic)
• Molecular Weight: 558.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 558.239 Da
• Monoisotopic Mass: 558.239 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 967.000
• 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