General Information of the Compound
Compound ID
CP0202515
Compound Name
(S)-9a-ethyl-6-phenyl-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one
    Show/Hide
Structure
Formula
C22H20N2O
Molecular Weight
328.415
Canonical SMILES
CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)CC2)c1ccccc1
    Show/Hide
InChI
InChI=1S/C22H20N2O/c1-2-22-11-10-19(25)20(14-6-4-3-5-7-14)21(22)15-8-9-18-17(13-23-24-18)16(15)12-22/h3-9,13H,2,10-12H2,1H3,(H,23,24)/t22-/m0/s1
    Show/Hide
InChIKey
XMXSDIHLINKFLN-QFIPXVFZSA-N
Physicochemical Property
logP
4.7891
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
45.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
25

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44414035
ChEMBL ID
CHEMBL211349
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 = 72 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 46 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 = 0.8 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.4 nM