General Information of the Compound
Compound ID
CP0140839
Compound Name
(S)-6-bromo-9a-ethyl-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one
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Structure
Formula
C16H15BrN2O
Molecular Weight
331.213
Canonical SMILES
CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(Br)C(=O)CC2
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InChI
InChI=1S/C16H15BrN2O/c1-2-16-6-5-13(20)15(17)14(16)9-3-4-12-11(8-18-19-12)10(9)7-16/h3-4,8H,2,5-7H2,1H3,(H,18,19)/t16-/m0/s1
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InChIKey
XZYKSPRADMGNHO-INIZCTEOSA-N
Physicochemical Property
logP
3.9843
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
45.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 44414131
ChEMBL ID
CHEMBL214034
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 = 65 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 249 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 = 0.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.2 nM