General Information of the Compound
Compound ID
CP0185108
Compound Name
naphthalen-2-yl 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
C36H36N2O8S
Molecular Weight
656.757
Canonical SMILES
ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(C2CC(C1O2)S(=O)(=O)Oc1ccc2ccccc2c1)c1ccc(O)cc1
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InChI
InChI=1S/C36H36N2O8S/c39-28-18-13-24(14-19-28)34-30-22-31(47(43,44)46-29-20-15-23-7-5-6-8-26(23)21-29)36(45-30)35(34)25-11-16-27(17-12-25)37-32(40)9-3-1-2-4-10-33(41)38-42/h5-8,11-21,30-31,36,39,42H,1-4,9-10,22H2,(H,37,40)(H,38,41)
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InChIKey
ALNLKXXOMGFZNP-UHFFFAOYSA-N
Physicochemical Property
logP
6.1892
Rotatable Bonds
13
Heavy Atom Count
47
Polar Areas
151.26
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
47

"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: 122181048
ChEMBL ID
CHEMBL3589701
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 306.93 nM
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
IC50 = 7700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 102.41 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000057 Vero Chlorocebus sabaeus (Green monkey)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 32200 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
IC50 = 12400 nM
   TI
   LI
   LO
   TS