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AG-120 (racemic)

CAT: 1410-M23614-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M23614-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AG-120 (racemic), the racemic mixture of AG-120, is an orally available isocitrate dehydrogenase type 1 (IDH1) inhibitor, and shows potential antineoplastic activity.
CAS Number
1448346-63-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
582.96
Molecular Formula
C28H22ClF3N6O3
Notes
Research use only, not for human use.
Receptor
IDH1

Chemical Information

(2S)-N-(1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
CAS Number1448346-63-1
PubChem CID89699486
IUPAC Name(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
Molecular FormulaC28H22ClF3N6O3
Molecular Weight583.0
XLogP3.4
Topological Polar Surface Area119
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity1050
SMILES
C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
InChI
InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25?/m0/s1
InChIKey
WIJZXSAJMHAVGX-XADRRFQNSA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-(1-(2-chlorophenyl)-2-((3,3-difluorocyclobutyl)amino)-2-oxoethyl)-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
CAS: 1448346-63-1
CID: 89699486
Formula: C28H22ClF3N6O3
MW: 583.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight583.0
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass582.1394008
Monoisotopic Mass582.1394008
Topological Polar Surface Area119 Ų
Heavy Atom Count41
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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