General Information of the Compound
Compound ID
CP0202518
Compound Name
(R)-9a-ethyl-6-(trifluoromethyl)-9,9a-dihydroindeno[2,1-e]indazole-7,10(3H,8H)-dione
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Structure
Formula
C17H13F3N2O2
Molecular Weight
334.297
Canonical SMILES
CC[C@@]12CCC(=O)C(=C1c1ccc3[nH]ncc3c1C2=O)C(F)(F)F
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InChI
InChI=1S/C17H13F3N2O2/c1-2-16-6-5-11(23)14(17(18,19)20)13(16)8-3-4-10-9(7-21-22-10)12(8)15(16)24/h3-4,7H,2,5-6H2,1H3,(H,21,22)/t16-/m1/s1
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InChIKey
QFWCWQVDLDGJME-MRXNPFEDSA-N
Physicochemical Property
logP
3.8344
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
62.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 15984114
SID: 24263235
ChEMBL ID
CHEMBL215409
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 10.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 58 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 0.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.5 nM