DS-1001b

CAT: 0931-T7741-07Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T7741-07Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1898207-64-1

Target

Dehydrogenase, Isocitrate Dehydrogenase (IDH)

Related Pathways

Metabolism

Purity

>99.99%

Bioactivity

DS-1001b is an inhibitor of mutant IDH-1 (Isocitrate Dehydrogenase-1)

Smiles

CC(C)(C)N.Cc1cn(C(=O)c2c(noc2C(C)(C)F)-c2c(Cl)cc(Cl)cc2Cl)c2cccc(\C=C\C(O)=O)c12

Molecular Formula

C29H29Cl3FN3O4

Molecular Weight

608.92

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

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

CAS Number	1898207-64-1
PubChem CID	139600317
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
Molecular Formula	C29H29Cl3FN3O4
Molecular Weight	608.9
Topological Polar Surface Area	111
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	40
Formal Charge	0
Complexity	859

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

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

Chemical Structure

2D Structure

CAS: 1898207-64-1

CID: 139600317

Formula: C29H29Cl3FN3O4

MW: 608.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	608.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	607.120768
Monoisotopic Mass	607.120768
Topological Polar Surface Area	111 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	859
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
MBS133111	DS-1001b
S8881-01	DS-1001b (DS 1001)
A22236-50	DS-1001b 50mg
A22236-1	DS-1001b 1mg
A22236-100	DS-1001b 100mg
A22236-5	DS-1001b 5mg
A22236-25	DS-1001b 25mg
A22236-10	DS-1001b 10mg
A22236-2	DS-1001b 2mg

DS-1001b

Chemical Information

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