General Information of the Compound
Compound ID
CP0343559
Compound Name
9a-ethyl-8,9,9a,10-tetrahydro-3H-1,2,3-triaza-cyclopenta[a]fluoren-7-one
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Structure
Formula
C15H15N3O
Molecular Weight
253.305
Canonical SMILES
CCC12Cc3c(ccc4nn[nH]c34)C1=CC(=O)CC2
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InChI
InChI=1S/C15H15N3O/c1-2-15-6-5-9(19)7-12(15)10-3-4-13-14(11(10)8-15)17-18-16-13/h3-4,7H,2,5-6,8H2,1H3,(H,16,17,18)
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InChIKey
NMEQROGLPHRMLP-UHFFFAOYSA-N
Physicochemical Property
logP
2.6567
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 9964943
SID: 14941765
ChEMBL ID
CHEMBL438616
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 = 1233 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 = 475 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3041 nM