General Information of the Compound
Compound ID
CP0938766
Compound Name
N-(5-cyano-2-(4-(2,4-difluorophenoxy)piperidin-1-yl)phenyl)-2-methoxy-5-morpholinobenzamide
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Structure
Formula
C30H30F2N4O4
Molecular Weight
548.59
Canonical SMILES
COc1ccc(N2CCOCC2)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
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InChI
InChI=1S/C30H30F2N4O4/c1-38-28-7-4-22(35-12-14-39-15-13-35)18-24(28)30(37)34-26-16-20(19-33)2-5-27(26)36-10-8-23(9-11-36)40-29-6-3-21(31)17-25(29)32/h2-7,16-18,23H,8-15H2,1H3,(H,34,37)
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InChIKey
HEKCTMZDYZMYBE-UHFFFAOYSA-N
Physicochemical Property
logP
4.98178
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
87.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 135349189
ChEMBL ID
CHEMBL4562622
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3162.28 nM
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