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Mutant IDH1 inhibitor

CAT: 0013-GTR19156139-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19156139-01Size:1 g
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Description
Mutant IDH1 inhibitor is an effective inhibitor of mutant IDH1 R132H (IC50: < 72 nM) .
CAS Number
1429180-08-4
Field of Research
Metabolism Research; Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO:30 mg/mL (64.3 mM)
Smiles
CC (C) [C@@H] (COC1=O) N1c1nc (N[C@@H] (C) c2ccc (CN (CC3) CCN3C (C) =O) cc2) ncc1
Molecular Formula
C25H34N6O3
Molecular Weight
466.58
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Mutant IDH1 inhibitor
CAS Number1429180-08-4
PubChem CID71542482
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
Molecular FormulaC25H34N6O3
Molecular Weight466.6
XLogP2.8
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity690
SMILES
C[C@@H](C1=CC=C(C=C1)CN2CCN(CC2)C(=O)C)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C
InChI
InChI=1S/C25H34N6O3/c1-17(2)22-16-34-25(33)31(22)23-9-10-26-24(28-23)27-18(3)21-7-5-20(6-8-21)15-29-11-13-30(14-12-29)19(4)32/h5-10,17-18,22H,11-16H2,1-4H3,(H,26,27,28)/t18-,22+/m0/s1
InChIKey
BEWLUEOYYPKPQL-PGRDOPGGSA-N
Chemical Structure
2D Structure
2D structure of Mutant IDH1 inhibitor
CAS: 1429180-08-4
CID: 71542482
Formula: C25H34N6O3
MW: 466.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass466.26923897
Monoisotopic Mass466.26923897
Topological Polar Surface Area90.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity690
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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