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ONC213

CAT: 0013-GTR19237473-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237473-03Size:100 mg
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Description
ONC213 is a small molecule inhibitor of α-ketoglutarate dehydrogenase (αKGDH) used in acute myeloid leukemia (AML) research. It suppresses mitochondrial respiration, increases α-ketoglutarate levels, and induces apoptosis in AML cells, as demonstrated in in vitro studies.
CAS Number
1977540-13-8
Field of Research
Cell Biology
Smiles
O=C1C2=C (N3C (=NCC3) N1CC4=CC=C (F) C (F) =C4) CCN (CC=5C=CC=CC5) C2
Molecular Formula
C23H22F2N4O
Molecular Weight
408.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[(3,4-Difluorophenyl)methyl]-2,4,6,7,8,9-hexahydro-7-(phenylmethyl)imidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
CAS Number1977540-13-8
PubChem CID135297778
IUPAC Name11-benzyl-7-[(3,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
Molecular FormulaC23H22F2N4O
Molecular Weight408.4
XLogP2.2
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity733
SMILES
C1CN(CC2=C1N3CCN=C3N(C2=O)CC4=CC(=C(C=C4)F)F)CC5=CC=CC=C5
InChI
InChI=1S/C23H22F2N4O/c24-19-7-6-17(12-20(19)25)14-29-22(30)18-15-27(13-16-4-2-1-3-5-16)10-8-21(18)28-11-9-26-23(28)29/h1-7,12H,8-11,13-15H2
InChIKey
JSJNWKZRWWDYBB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(3,4-Difluorophenyl)methyl]-2,4,6,7,8,9-hexahydro-7-(phenylmethyl)imidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
CAS: 1977540-13-8
CID: 135297778
Formula: C23H22F2N4O
MW: 408.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass408.17616766
Monoisotopic Mass408.17616766
Topological Polar Surface Area39.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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