UPROSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII ZXM835LQ5E

Structure

InChI Key AXTAPYRUEKNRBA-JTQLQIEISA-N
Smiles Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChI
InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16Cl2F2N4O2
Molecular Weight 429.25
AlogP 3.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 86.08
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 28.0

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
- 1-18 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- 125 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- 753 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- 753 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC eta subfamily
- 753 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC iota subfamily
- 753 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase MSK subfamily
- - - - 87.4
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- 339 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase p70 subfamily
- 60 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase SGK family
- 211 - - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PDHK subfamily
- - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- 753 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase MSKb subfamily
- - - - 87.4
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- 339 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase TSSK family
- - - - 6.2
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - - - 8.4
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - - - 2.4
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- - - - 5.8
Enzyme Transferase
- - - - 0.8
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.6-753 - - -7.9-87.4

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
ChEMBL CHEMBL3137336
DrugBank DB11969
FDA SRS ZXM835LQ5E
Guide to Pharmacology 7902
PubChem 51042438
SureChEMBL SCHEMBL168584
ZINC ZINC000043197676
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