General Information of the Compound
Compound ID
CP0413897
Compound Name
4-(benzenesulfonyl)-5,11-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
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Structure
Formula
C17H18N4O2S
Molecular Weight
342.424
Canonical SMILES
CN1CCc2nc3c(c(C)nn3cc2C1)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C17H18N4O2S/c1-12-16(24(22,23)14-6-4-3-5-7-14)17-18-15-8-9-20(2)10-13(15)11-21(17)19-12/h3-7,11H,8-10H2,1-2H3
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InChIKey
BAUKMYDRBAHFKK-UHFFFAOYSA-N
Physicochemical Property
logP
1.85842
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
67.57
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 58149671
ChEMBL ID
CHEMBL2172188
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: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS