CPI-1205

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Synonyms
Status
Molecule Category Free-form
UNII 455J2479FY

Structure

InChI Key HPODOLXTMDHLLC-QGZVFWFLSA-N
Smiles COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChI
InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H33F3N4O3
Molecular Weight 518.58
AlogP 4.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 79.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 15
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8
- - - - 41
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 11.1
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 9.5
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 0
Epigenetic regulator Writer Protein methyltransferase
28-32 2.2-52 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
28-32 2.2-52 - - 0-41

Cross References

Resources Reference
ChEMBL CHEMBL4297463
DrugBank DB14581
FDA SRS 455J2479FY
Guide to Pharmacology 9115
SureChEMBL SCHEMBL17329268
ZINC ZINC000220982768
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