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Mutant IDH1-IN-4

CAT: 0931-T12129-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12129-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1416270-18-2
Target
Others, Isocitrate Dehydrogenase (IDH)
Related Pathways
Others, Metabolism
Bioactivity
Mutant IDH1-IN-4 is an mutant Isocitrate dehydrogenase 1 (IDH 1) inhibitor.
Smiles
COCCC(=O)N1CCN(C[C@H]1C1CC1)c1nc(C2CC2)c2COC(C)(C)Cc2c1C#N
Molecular Formula
C25H34N4O3
Molecular Weight
438.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mutant IDH1-IN-4
CAS Number1416270-18-2
PubChem CID71119107
IUPAC Name8-cyclopropyl-6-[(3R)-3-cyclopropyl-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
Molecular FormulaC25H34N4O3
Molecular Weight438.6
XLogP1.8
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity756
SMILES
CC1(CC2=C(CO1)C(=NC(=C2C#N)N3CCN([C@@H](C3)C4CC4)C(=O)CCOC)C5CC5)C
InChI
InChI=1S/C25H34N4O3/c1-25(2)12-18-19(13-26)24(27-23(17-6-7-17)20(18)15-32-25)28-9-10-29(22(30)8-11-31-3)21(14-28)16-4-5-16/h16-17,21H,4-12,14-15H2,1-3H3/t21-/m0/s1
InChIKey
GNDMXEAGAZOBEM-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of Mutant IDH1-IN-4
CAS: 1416270-18-2
CID: 71119107
Formula: C25H34N4O3
MW: 438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.6
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass438.26309096
Monoisotopic Mass438.26309096
Topological Polar Surface Area78.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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462335Mutant IDH1-IN-4
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A19106-10Mutant IDH1-IN-4 10mg
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A19106-100Mutant IDH1-IN-4 100mg
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