General Information of the Compound
Compound ID
CP0396843
Compound Name
(E)-2-(benzenesulfonyl)-3-[1-(2-morpholin-4-ylethyl)indol-3-yl]prop-2-enenitrile
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Structure
Formula
C23H23N3O3S
Molecular Weight
421.522
Canonical SMILES
O=S(=O)(C(=C\c1cn(CCN2CCOCC2)c2ccccc12)\C#N)c1ccccc1
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InChI
InChI=1S/C23H23N3O3S/c24-17-21(30(27,28)20-6-2-1-3-7-20)16-19-18-26(23-9-5-4-8-22(19)23)11-10-25-12-14-29-15-13-25/h1-9,16,18H,10-15H2/b21-16+
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InChIKey
SRTMLRVZSLOOCF-LTGZKZEYSA-N
Physicochemical Property
logP
3.31188
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
75.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 54769829
SID: 131534503
ChEMBL ID
CHEMBL1836189
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 155 nM
   TI
   LI
   LO
   TS
2
Ki = 62 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 40.1 nM
   TI
   LI
   LO
   TS