IDH1 Inhibitor 1
Basic information
- CAS
2234285-81-3- Standard SMILES
C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1- InChIKey
ULTZLMKTFYRMFK-WFASDCNBSA-N- Molecular formula
- C20H18F4N6O2
- Average molar mass
- 450.4 g/mol
Names & identifiers
- Preferred name
- IDH1 Inhibitor 1
- IUPAC
- (4R)-4-(fluoromethyl)-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
- English name
- IDH1 Inhibitor 1
- Molecular formula
- C20H18F4N6O2
- Molecular weight
- 450.39
Names & synonyms
IDH1 Inhibitor 12234285-81-3CHEMBL4216983orb1709444BDBM50458777AKOS040733422DA-64372MS-28167HY-112601CS-0047685G16581T11613
Show more names
IDH-1 Inhibitor 1,IDH1 Inhibitor 12-Oxazolidinone, 4-(fluoromethyl)-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]ethyl]amino]-4-pyrimidinyl]-, (4R)-
(4R)-4-(fluoromethyl)-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one(R)-4-(Fluoromethyl)-3-(2-(((S)-1-(1-(4-(trifluoromethyl)phenyl)-1H-imidazol-4-yl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
Database identifiers
- CAS
2234285-81-3- ChEMBL
CHEMBL4216983
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 648
Physicochemical properties
- storage temp.
- 4 °C, · 4°C, away from moisture and light
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
UsesIDH1 Inhibitor 1 is a potent, orally bioavailable, brain-penetrant and selective mutant IDH1 inhibitor with IC50s of 0.021 μM, 0.045 μM, and 2.52 μM for IDH1R132H, IDH1R132C, and IDH1WT, respectively[1]. Anticancer activity[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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