General Information of the Compound
Compound ID
CP0237182
Compound Name
(E)-5-(butan-2-ylidene)-9-fluoro-2,2,4-trimethyl-2,5-dihydro-1H-chromeno[3,4-f]quinoline
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Structure
Formula
C23H24FNO
Molecular Weight
349.449
Canonical SMILES
CC\C(C)=C1\Oc2ccc(F)cc2-c2ccc3NC(C)(C)C=C(C)c3c12
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InChI
InChI=1S/C23H24FNO/c1-6-13(2)22-21-16(17-11-15(24)7-10-19(17)26-22)8-9-18-20(21)14(3)12-23(4,5)25-18/h7-12,25H,6H2,1-5H3/b22-13+
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InChIKey
WLEYQRHXERCYNY-LPYMAVHISA-N
Physicochemical Property
logP
6.6335
Rotatable Bonds
1
Heavy Atom Count
26
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44305514
ChEMBL ID
CHEMBL63015
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
EC50 = 27 nM
   TI
   LI
   LO
   TS
2
IC50 = 980 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 16.6 nM
2 Ki = 16.7 nM