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IDH1 Inhibitor 1

CAT: 0013-GTR19205615-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205615-01Size:25 mg
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Description
IDH1 Inhibitor 1 is a potent, selective, and orally bioavailable small molecule targeting mutant IDH1R132H/C with high selectivity over the wild-type enzyme. Its brain-penetrant properties make it a valuable tool for investigating mutant IDH1-driven mechanisms in cancers like glioma, both in cellular assays and in vivo models.
CAS Number
2234285-81-3
Field of Research
Metabolism Research, Metabolism Research; Pharmacology & Drug Discovery
Smiles
C[C@H] (Nc1nccc (n1) N1[C@@H] (CF) COC1=O) c1cn (cn1) -c1ccc (cc1) C (F) (F) F
Molecular Formula
C20H18F4N6O2
Molecular Weight
450.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

IDH1 Inhibitor 1
CAS Number2234285-81-3
PubChem CID137333448
IUPAC Name(4R)-4-(fluoromethyl)-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
Molecular FormulaC20H18F4N6O2
Molecular Weight450.4
XLogP3.4
Topological Polar Surface Area85.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity648
SMILES
C[C@@H](C1=CN(C=N1)C2=CC=C(C=C2)C(F)(F)F)NC3=NC=CC(=N3)N4[C@H](COC4=O)CF
InChI
InChI=1S/C20H18F4N6O2/c1-12(16-9-29(11-26-16)14-4-2-13(3-5-14)20(22,23)24)27-18-25-7-6-17(28-18)30-15(8-21)10-32-19(30)31/h2-7,9,11-12,15H,8,10H2,1H3,(H,25,27,28)/t12-,15-/m0/s1
InChIKey
ULTZLMKTFYRMFK-WFASDCNBSA-N
Chemical Structure
2D Structure
2D structure of IDH1 Inhibitor 1
CAS: 2234285-81-3
CID: 137333448
Formula: C20H18F4N6O2
MW: 450.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.4
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass450.14273649
Monoisotopic Mass450.14273649
Topological Polar Surface Area85.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity648
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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