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AGI-14100

CAT: 0931-T25006-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T25006-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1448346-43-7
Target
Dehydrogenase, Isocitrate Dehydrogenase (IDH)
Related Pathways
Metabolism
Purity
>99.99%
Bioactivity
AGI-14100 is a novel and orally available mIDH1 inhibitor.AGI-14100 is used for the treatment of primary human myeloid leukemia.
Smiles
N([C@H](C(NC1CC(F)(F)C1)=O)C2=C(Cl)C=CC=C2)(C(=O)[C@H]3N(C(=O)CC3)C4=CC(C#N)=CC=N4)C5=CC(F)=CC(F)=C5
Molecular Formula
C29H22ClF4N5O3
Molecular Weight
599.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CAS Number1448346-43-7
PubChem CID89699884
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
Molecular FormulaC29H22ClF4N5O3
Molecular Weight600.0
XLogP4.5
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1070
SMILES
C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CC(=C2)F)F)[C@@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
InChI
InChI=1S/C29H22ClF4N5O3/c30-22-4-2-1-3-21(22)26(27(41)37-19-13-29(33,34)14-19)38(20-11-17(31)10-18(32)12-20)28(42)23-5-6-25(40)39(23)24-9-16(15-35)7-8-36-24/h1-4,7-12,19,23,26H,5-6,13-14H2,(H,37,41)/t23-,26-/m0/s1
InChIKey
KICQCOSIQLKQBA-OZXSUGGESA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CAS: 1448346-43-7
CID: 89699884
Formula: C29H22ClF4N5O3
MW: 600.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.0
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass599.1347299
Monoisotopic Mass599.1347299
Topological Polar Surface Area106 Ų
Heavy Atom Count42
Formal Charge0
Complexity1070
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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