General Information of the Compound
Compound ID
CP0109146
Compound Name
(4-methylphenyl) 6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
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Structure
Formula
C33H36N2O8S
Molecular Weight
620.724
Canonical SMILES
Cc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
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InChI
InChI=1S/C33H36N2O8S/c1-21-8-18-26(19-9-21)43-44(40,41)28-20-27-31(22-12-16-25(36)17-13-22)32(33(28)42-27)23-10-14-24(15-11-23)34-29(37)6-4-2-3-5-7-30(38)35-39/h8-19,27-28,33,36,39H,2-7,20H2,1H3,(H,34,37)(H,35,38)
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InChIKey
DIVBIWIDMRSEHZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.34442
Rotatable Bonds
13
Heavy Atom Count
44
Polar Areas
151.26
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
44

"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: 122181041
ChEMBL ID
CHEMBL3589694
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 38 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki > 5000 nM