General Information of the Compound
Compound ID
CP0041803
Compound Name
methyl 9a-ethyl-7-oxo-3,8,9,10-tetrahydroindeno[2,1-e]indazole-6-carboxylate
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Structure
Formula
C18H18N2O3
Molecular Weight
310.353
Canonical SMILES
CCC12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)OC)C(=O)CC2
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InChI
InChI=1S/C18H18N2O3/c1-3-18-7-6-14(21)15(17(22)23-2)16(18)10-4-5-13-12(9-19-20-13)11(10)8-18/h4-5,9H,3,6-8H2,1-2H3,(H,19,20)
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InChIKey
MEWRVCQMJAABQU-UHFFFAOYSA-N
Physicochemical Property
logP
2.8049
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
72.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 44414050
ChEMBL ID
CHEMBL209650
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 = 1170 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 10000 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 = 210 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 207 nM