General Information of the Compound
Compound ID
CP0542783
Compound Name
2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,8-naphthyridin-1-yl)propan-2-yloxy]-1-(2,8-dihydroxy-4b,6,10b,11-tetrahydrochromeno[4,3-c]cinnolin-5-yl)ethanone
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Structure
Formula
C28H36N4O5
Molecular Weight
508.619
Canonical SMILES
CC(CN1CCCC2CCCNC12)OCC(=O)N1Nc2cc(O)ccc2C2COc3cc(O)ccc3C12
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InChI
InChI=1S/C28H36N4O5/c1-17(14-31-11-3-5-18-4-2-10-29-28(18)31)36-16-26(35)32-27-22-9-7-20(34)13-25(22)37-15-23(27)21-8-6-19(33)12-24(21)30-32/h6-9,12-13,17-18,23,27-30,33-34H,2-5,10-11,14-16H2,1H3
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InChIKey
DIKAQBJCHZVUSN-UHFFFAOYSA-N
Physicochemical Property
logP
3.3108
Rotatable Bonds
5
Heavy Atom Count
37
Polar Areas
106.53
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
37

"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: 168286044
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
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 > 100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.67 nM
2 Ka = 0.15 nM
Protein ID: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 > 100 nM
   TI
   LI
   LO
   TS