AFURESERTIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 8739X25QI3

Structure
InChI Key AFJRDFWMXUECEW-LBPRGKRZSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase AKT inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- 0.08-16.9 2800 0.08-0.08 -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase CRIK subfamily
- - 4258 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - 2144 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- - 133 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - 21352 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKN family
- - 880 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 3911 - -
Enzyme Transferase
- - - - -7.222-10.02
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -7.69-2.11

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 3 D001943 ClinicalTrials
Histiocytosis, Langerhans-Cell 2 D006646 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 1 D064129 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
ChEBI 131168
ChEMBL CHEMBL2219422
DrugBank DB11648
EPA CompTox DTXSID60146711
FDA SRS 8739X25QI3
Guide to Pharmacology 7890
PubChem 46843057
SureChEMBL SCHEMBL187686
ZINC ZINC000043197674
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