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Mutant IDH1-IN-1

CAT: 0957-E7887-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0957-E7887-1mgSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1355326-21-4
Additionnal Information
Mutant IDH1-IN-1 is a mutant-selective IDH1 inhibitor with with IC50s of 4, 42, 80 and 143 nM against mutant IDH1 R132C/R132C, IDH1 R132H/R132H, IDH1 R132H/WT and wild type IDH1, respectively.
Storage Conditions
3 years-20°C powder 2 years-80°C in solvent

Chemical Information

Mutant IDH1-IN-1
CAS Number1355326-21-4
PubChem CID89696514
IUPAC Name2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
Molecular FormulaC30H31FN4O2
Molecular Weight498.6
XLogP5.9
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity775
SMILES
CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=NC5=CC=CC=C54
InChI
InChI=1S/C30H31FN4O2/c1-21-10-5-6-15-25(21)29(30(37)33-23-12-3-2-4-13-23)35(24-14-9-11-22(31)18-24)28(36)19-34-20-32-26-16-7-8-17-27(26)34/h5-11,14-18,20,23,29H,2-4,12-13,19H2,1H3,(H,33,37)
InChIKey
DXYIOARJXVTYJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mutant IDH1-IN-1
CAS: 1355326-21-4
CID: 89696514
Formula: C30H31FN4O2
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass498.24310441
Monoisotopic Mass498.24310441
Topological Polar Surface Area67.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity775
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3845789-01Mutant IDH1-IN-1
T209660-01Mutant IDH1/NAMPT-IN-1
A21359-25Mutant IDH1-IN-1 25mg
A21359-5Mutant IDH1-IN-1 5mg
A21359-200Mutant IDH1-IN-1 200mg
A21359-10Mutant IDH1-IN-1 10mg
A21359-1Mutant IDH1-IN-1 1mg
A21359-100Mutant IDH1-IN-1 100mg
A21359-50Mutant IDH1-IN-1 50mg
A21359-2Mutant IDH1-IN-1 2mg

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