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DS-1001b (DS 1001)

CAT: 1568-C13746Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C13746Size:5 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
Synonyms
DS-1001
SKU
C13746-5mg
Target
Dehydrogenase
Applications
Metabolism
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
Molecular Formula
C29H29Cl3FN3O4
Additionnal Information
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 Conditions
3 years -20°C powder

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 Number1898207-64-1
PubChem CID139600317
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 FormulaC29H29Cl3FN3O4
Molecular Weight608.9
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity859
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
2D structure of 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: 1898207-64-1
CID: 139600317
Formula: C29H29Cl3FN3O4
MW: 608.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass607.120768
Monoisotopic Mass607.120768
Topological Polar Surface Area111 Ų
Heavy Atom Count40
Formal Charge0
Complexity859
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
S8881-01DS-1001b (DS 1001)
MBS133111DS-1001b
A22236-50DS-1001b 50mg
A22236-1DS-1001b 1mg
A22236-100DS-1001b 100mg
A22236-5DS-1001b 5mg
A22236-25DS-1001b 25mg
A22236-10DS-1001b 10mg
A22236-2DS-1001b 2mg
A22236-10mM-DDS-1001b 10mM * 1mL in DMSO

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