General Information of the Compound
Compound ID
CP0100310
Compound Name
9a-butyl-6-methyl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza-cyclopenta[a]fluoren-7-one
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Structure
Formula
C18H21N3O
Molecular Weight
295.386
Canonical SMILES
CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(C)C(=O)CC2
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InChI
InChI=1S/C18H21N3O/c1-3-4-8-18-9-7-15(22)11(2)16(18)12-5-6-14-17(13(12)10-18)20-21-19-14/h5-6H,3-4,7-10H2,1-2H3,(H,19,20,21)
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InChIKey
VOKUMQGNXZJKDV-UHFFFAOYSA-N
Physicochemical Property
logP
3.827
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 9879228
SID: 14845261
ChEMBL ID
CHEMBL377457
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: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 20 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 27 nM