General Information of the Compound
Compound ID
CP0546478
Compound Name
methyl (E)-3-[3-[cyclohexanecarbonyl-[[7-(dimethylamino)-9,10-dihydrophenanthren-2-yl]methyl]amino]phenyl]prop-2-enoate
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Structure
Formula
C34H38N2O3
Molecular Weight
522.689
Canonical SMILES
COC(=O)\C=C\c1cccc(c1)N(Cc1ccc-2c(CCc3cc(ccc-23)N(C)C)c1)C(=O)C1CCCCC1
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InChI
InChI=1S/C34H38N2O3/c1-35(2)29-16-18-32-28(22-29)15-14-27-20-25(12-17-31(27)32)23-36(34(38)26-9-5-4-6-10-26)30-11-7-8-24(21-30)13-19-33(37)39-3/h7-8,11-13,16-22,26H,4-6,9-10,14-15,23H2,1-3H3/b19-13+
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InChIKey
XBEOAZMSFVZNQL-CPNJWEJPSA-N
Physicochemical Property
logP
6.8179
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
49.85
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
39

"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: 168290748
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
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