CFI-400945

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Synonyms
Status
Molecule Category Mixture
UNII 09OB3E5QTD

Structure

InChI Key DADASRPKWOGKCU-FVTQAUBDSA-N
Smiles COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChI
InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H38N4O7
Molecular Weight 650.73
AlogP 5.73
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 79.48
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase PLK4 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 940 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
102-510 98-140 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
12-12.3 2.8-2.8 - 0.26-0.26 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
117-117 22 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
84-88 6-9 - - -
Other nuclear protein
102 98 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
12-510 2.8-940 - 0.26-0.26 -

Target Conservation

Protein: Serine/threonine-protein kinase PLK4
Description: Serine/threonine-protein kinase PLK4
Organism : Homo sapiens
O00444 ENSG00000142731

Cross References

Resources Reference
CAS NUMBER 1616420-30-4
ChEMBL CHEMBL4297462
FDA SRS 09OB3E5QTD
Guide to Pharmacology 8063
PubChem 91754527
CAS NUMBER 1616420-30-4
ChEMBL CHEMBL3408947
FDA SRS 09OB3E5QTD
Guide to Pharmacology 8063
PubChem 91754527
SureChEMBL SCHEMBL9946383
ZINC ZINC000145048061
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