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

COA

Grade & Purity:

≥98%

Cas Number: 1898207-64-1
Molecular Weight: 608.92
PubChem CID: 139600317

In stock

Item Number

D414241

Grouped product items
SKU	Size	Availability	Price
D414241-5mg	5mg	2	$59.90
D414241-25mg	25mg	2	$195.90
D414241-50mg	50mg	1	$332.90
D414241-100mg	100mg	1	$528.90

Dehydrogenase Inhibitors

View related series

Dehydrogenase inhibitor (3) Isocitrate Dehydrogenase (IDH) (30) Lipid metabolism (1912) Metabolic Enzyme/Protease (4860)

Basic Description

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 Temp	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
Product Description	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

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
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

Names and Identifiers

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
INCHI	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+;
InChIKey	UPPAAWQBZQBNIE-USRGLUTNSA-N
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
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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
C2414488	Certificate of Analysis	Jan 31, 2024	D414241
C2414490	Certificate of Analysis	Jan 31, 2024	D414241
C2414492	Certificate of Analysis	Jan 31, 2024	D414241
C2414494	Certificate of Analysis	Jan 31, 2024	D414241
C2414487	Certificate of Analysis	Jan 31, 2024	D414241
C2414489	Certificate of Analysis	Jan 31, 2024	D414241
C2414491	Certificate of Analysis	Jan 31, 2024	D414241
C2414493	Certificate of Analysis	Jan 31, 2024	D414241

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
XLogP3
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 Å²
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

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