CFI-400945

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 09OB3E5QTD

Structure
InChI Key DADASRPKWOGKCU-FVTQAUBDSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase PLK4 inhibitor PubMed
Primary Target
polo like kinase 4
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 1400 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 940 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 3100-4600 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
510-510 140 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
12-12 3-3 - 0-0 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
1100 - - - -
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
84-84 6 - - -
Other nuclear protein
102 98 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 2 D001943 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4297462
FDA SRS 09OB3E5QTD
Guide to Pharmacology 8063
PubChem 91754527
ChEMBL CHEMBL3408947
FDA SRS TL1UD860AA
Guide to Pharmacology 8063
PubChem 91754527
SureChEMBL SCHEMBL9946383
ZINC ZINC000145048061
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