General Information of the Compound
Compound ID
CP0210114
Compound Name
6,9a-diethyl-3,8,9,10-tetrahydroindeno[2,1-e]indazol-7-one
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Structure
Formula
C18H20N2O
Molecular Weight
280.371
Canonical SMILES
CCC1=C2c3ccc4[nH]ncc4c3CC2(CC)CCC1=O
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InChI
InChI=1S/C18H20N2O/c1-3-11-16(21)7-8-18(4-2)9-13-12(17(11)18)5-6-15-14(13)10-19-20-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)
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InChIKey
LTTCWZPUBNOMTJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0419
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
45.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 9878811
SID: 14844802
ChEMBL ID
CHEMBL211953
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 = 59 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 223 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 = 1.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4 nM