General Information of the Compound
Compound ID
CP0045475
Compound Name
(S)-6-bromo-9a-(2-cyclopropyl-ethyl)-8,9,9a,10-tetrahydro-3H-2,3-diaza-cyclopenta[a]fluoren-7-one
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Structure
Formula
C19H19BrN2O
Molecular Weight
371.278
Canonical SMILES
BrC1=C2c3ccc4[nH]ncc4c3C[C@]2(CCC2CC2)CCC1=O
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InChI
InChI=1S/C19H19BrN2O/c20-18-16(23)6-8-19(7-5-11-1-2-11)9-13-12(17(18)19)3-4-15-14(13)10-21-22-15/h3-4,10-11H,1-2,5-9H2,(H,21,22)/t19-/m0/s1
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InChIKey
GPLBMHOXSCTHHS-IBGZPJMESA-N
Physicochemical Property
logP
4.7645
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
45.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 44414066
ChEMBL ID
CHEMBL211800
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 = 61 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 229 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 = 0.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.6 nM