IDH-305 - ≥98% , CAS No.1628805-46-8

CAS: 1628805-46-8 Cat. No.: I413032 Formula: C₂₃H₂₂F₄N₆O₂ Molecular Weight: 490.45 PubChem CID: 90415637

GRADE & PURITY ≥98%

Synonyms

2-OXAZOLIDINONE, 4-((1S)-1-FLUOROETHYL)-3-(2-(((1S)-1-(4-METHYL-2'-(TRIFLUOROMETHYL)(3,4'-BIPYRIDIN)-6-YL)ETHYL)AMINO)-4-PYRIMIDINYL)-, (4R)- | UNII-A791KH7YZW | MFCD31630851 | NSC812928 | NSC-812928 | A16943 | P18095 | 1628805-46-8 | AKOS040741865 | (4R)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

IDH-305 IDH-305 (Compound 13) is an orally available, mutant-selective and brain-penetrant inhibitor of isocitrate dehydrogenase 1 (IDH1) that targets IDH1(R132) mutation with IC50 of 27 nM, 28 nM and 6.14 μM for IDH1 R132H , IDH1 R132C and IDH1 WT , respectively.

Targets

IDH1^R132H (Cell-free assay); IDH1^R132C (Cell-free assay); IDH1^WT (Cell-free assay) 27 nM; 28 nM; 6.14 μM

Specifications

Synonyms

2-OXAZOLIDINONE, 4-((1S)-1-FLUOROETHYL)-3-(2-(((1S)-1-(4-METHYL-2'-(TRIFLUOROMETHYL)(3,4'-BIPYRIDIN)-6-YL)ETHYL)AMINO)-4-PYRIMIDINYL)-, (4R)- | UNII-A791KH7YZW | MFCD31630851 | NSC812928 | NSC-812928 | A16943 | P18095 | 1628805-46-8 | AKOS040741865 | (4R)

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

IDH-305 (Compound 13) is an orally available, mutant-selective and brain-penetrant inhibitor of isocitrate dehydrogenase 1 (IDH1) that targets IDH1(R132) mutation with IC50 of 27 nM, 28 nM and 6.14 μM for IDH1^R132H, IDH1^R132C and IDH

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Pubchem Sid

528764870

Canonical Smiles

CC1=CC(=NC=C1C2=CC(=NC=C2)C(F)(F)F)C(C)NC3=NC=CC(=N3)N4C(COC4=O)C(C)F

IUPAC Name

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

InChIKey

DCGDPJCUIKLTDU-SUNYJGFJSA-N

INCHI

1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1

Isomeric SMILES

CC1=CC(=NC=C1C2=CC(=NC=C2)C(F)(F)F)[C@H](C)NC3=NC=CC(=N3)N4[C@H](COC4=O)[C@H](C)F

PubChem CID

90415637

Molecular Weight

490.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Methylpyridines Aminopyrimidines and derivatives Oxazolidinones Imidolactams Heteroaromatic compounds Carbamate esters Oxacyclic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - Aminopyrimidine - Methylpyridine - Oxazolidinone - Pyrimidine - Imidolactam - Oxazolidine - Carbamic acid ester - Heteroaromatic compound - Azacycle - Oxacycle - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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)

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (10 Activities)

Discover Target: IDH1

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 98 mg/mL (199.81 mM); Ethanol: 98 mg/mL (199.81 mM); Water: Insoluble
• Molecular Weight: 490.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 490.174 Da
• Monoisotopic Mass: 490.174 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 731.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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