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Chemical structure of IDH1 Inhibitor 2

GC36292

IDH1 Inhibitor 2

Also known as (6aS,7S,10aR)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

IDH1 Inhibitor 2 (compound 13) is a potent wild-type IDH1 inhibitor via a direct covalent modification of His315, with an IC50 of 110 nM

ChemicalCAS2244895-42-7MW406.48FormulaC26H22N4O
CAS number
2244895-42-7
Molecular weight
406.48
Formula
C26H22N4O
Solubility
Soluble in DMSO
InChIKey
BCWIIGSNDGENBB-VAQYAFAPSA-N
Catalogue number
GC36292
Brand
GLPBIO
Computed properties PubChem CID 118290999 · XLogP 5.2 · TPSA 78.7 Ų · H-bond donors 1
XLogP
5.2
TPSA
78.7 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
31

SMILES C[C@H]1[C@@H]2CCC3=CN=C(N=C3[C@]2(C=C(C1=O)C#N)C4=CC=CC=C4)NC5=CC=CC=C5

Computed descriptors from PubChem (CID 118290999), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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