General Information of the Compound
Compound ID
CP0058714
Compound Name
1-[2-[4-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]azepane
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Structure
Formula
C38H50N2O2
Molecular Weight
566.83
Canonical SMILES
CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
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InChI
InChI=1S/C38H50N2O2/c1-2-37(32-14-8-7-9-15-32)38(33-16-20-35(21-17-33)41-30-28-39-24-10-3-4-11-25-39)34-18-22-36(23-19-34)42-31-29-40-26-12-5-6-13-27-40/h7-9,14-23H,2-6,10-13,24-31H2,1H3
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InChIKey
CVNPFNZJSHRZFA-UHFFFAOYSA-N
Physicochemical Property
logP
8.5653
Rotatable Bonds
12
Heavy Atom Count
42
Polar Areas
24.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
42

"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: 24966906
SID: 56265038
ChEMBL ID
CHEMBL3099618
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000186 RPMI-8226 Homo sapiens (Human)  1
1
CC50 = 3600 nM
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