AFURESERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 8739X25QI3
EPA CompTox DTXSID60146711

Structure

InChI Key AFJRDFWMXUECEW-LBPRGKRZSA-N
Smiles Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChI
InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17Cl2FN4OS
Molecular Weight 427.33
AlogP 3.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 72.94
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase AKT inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- 16.9 - 0.08 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16.9 - 0.08 -

Target Conservation

Protein: Serine/threonine-protein kinase AKT
Description: RAC-alpha serine/threonine-protein kinase
Organism : Homo sapiens
P31749 ENSG00000142208
Protein: Serine/threonine-protein kinase AKT
Description: RAC-beta serine/threonine-protein kinase
Organism : Homo sapiens
P31751 ENSG00000105221
Protein: Serine/threonine-protein kinase AKT
Description: RAC-gamma serine/threonine-protein kinase
Organism : Homo sapiens
Q9Y243 ENSG00000117020

Cross References

Resources Reference
ChEBI 131168
ChEMBL CHEMBL2219422
DrugBank DB11648
FDA SRS 8739X25QI3
Guide to Pharmacology 7890
SureChEMBL SCHEMBL187686
ZINC ZINC000043197674
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