CEP-32496

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 78I4VEX88N

Structure
InChI Key DKNUPRMJNUQNHR-UHFFFAOYSA-N
Smile COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC
InChI
InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22F3N5O5
Molecular Weight 517.46
AlogP 5.91
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 120.63
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor erbB1 inhibitor Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 3400 - - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 7100 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 82 14-36 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 3 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 22 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 14 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 4700 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 4700 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - 513 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 2 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 2 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 2 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- - 8 - -
Membrane receptor Frizzled family G protein-coupled receptor Smoothened receptor (frizzled family GPCR)
- - - 188 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL2029988
DrugBank DB15068
FDA SRS 78I4VEX88N
Guide to Pharmacology 7880
SureChEMBL SCHEMBL1015932
ZINC ZINC000043207440
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