General Information of the Compound
Compound ID
CP0199435
Compound Name
(S)(-)-9a-butyl-6-thiophen-2-yl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza-cyclopenta[a]fluoren-7-one
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Structure
Formula
C21H21N3OS
Molecular Weight
363.486
Canonical SMILES
CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(c1cccs1)C(=O)CC2
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InChI
InChI=1S/C21H21N3OS/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)/t21-/m0/s1
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InChIKey
TZACYAAFEOUQNL-NRFANRHFSA-N
Physicochemical Property
logP
5.0258
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 44415571
ChEMBL ID
CHEMBL214692
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 = 79 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 34 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 = 0.96 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.3 nM