DS-1001b (DS 1001) - ≥98% , Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor, CAS No.1898207-64-1, Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor

CAS: 1898207-64-1 Cat. No.: D414241 Molecular Weight: 608.92 PubChem CID: 139600317

GRADE & PURITY ≥98%

Synonyms

C29H29Cl3FN3O4 | 2-Methylpropan-2-amine (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylate | DS-1001b | HY-129545 | AKOS040759242 | (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

DS-1001b (DS 1001) DS-1001b is an oral selective inhibitor of mutant IDH1 R132X with potential antineoplastic activity and is designed to penetrate the blood-brain barrier.

Targets

IDH1 R132X

In vitro

DS-1001b impairs the proliferation of IDH1 mutant chondrosarcoma cell lines and decreases 2-HG levels.

In vivo

Continuous administration of DS-1001b impairs tumor growth in xenograft mice.

Cell Research(from reference)

Cell lines：JJ012,L835 cell lines 

Concentrations：0-10µM 

Incubation Time：72 h 

Specifications

Synonyms

C29H29Cl3FN3O4 | 2-Methylpropan-2-amine (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2, 4, 6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylate | DS-1001b | HY-129545 | AKOS040759242 | (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2, 4, 6-trichlorophenyl)-1

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

DS-1001b is an oral selective inhibitor of mutant IDH1 R132X with potential antineoplastic activity and is designed to penetrate the blood-brain barrier.

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

Mechanism of action

Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CN(C2=CC=CC(=C12)C=CC(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F.CC(C)(C)N
• IUPAC Name: (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid;2-methylpropan-2-amine
• InChIKey: UPPAAWQBZQBNIE-USRGLUTNSA-N
• INCHI: 1S/C25H18Cl3FN2O4.C4H11N/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28;1-4(2,3)5/h4-11H,1-3H3,(H,32,33);5H2,1-3H3/b8-7+
• Isomeric SMILES: CC1=CN(C2=CC=CC(=C12)/C=C/C(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F.CC(C)(C)N
• PubChem CID: 139600317
• Molecular Weight: 608.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: 3-methylindoles Heterocyclic fatty acids Halogenated fatty acids Chlorobenzenes Branched fatty acids Unsaturated fatty acids Substituted pyrroles Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Indolecarboxylic acid derivative - 3-methylindole - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Chlorobenzene - Branched fatty acid - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Isoxazole - Azole - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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: Solubility (25°C) In vitro DMSO: 14 mg/mL (22.99 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 608.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 607.121 Da
• Monoisotopic Mass: 607.121 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 859.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3