General Information of the Compound
Compound ID
CP0405165
Compound Name
4-[3-(1-Methyl-pyrrolidin-3-yl)-indole-1-sulfonyl]-phenylamine
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Structure
Formula
C19H21N3O2S
Molecular Weight
355.463
Canonical SMILES
CN1CCC(C1)c1cn(c2ccccc12)S(=O)(=O)c1ccc(N)cc1
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InChI
InChI=1S/C19H21N3O2S/c1-21-11-10-14(12-21)18-13-22(19-5-3-2-4-17(18)19)25(23,24)16-8-6-15(20)7-9-16/h2-9,13-14H,10-12,20H2,1H3
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InChIKey
GRRHCXMSSPAKML-UHFFFAOYSA-N
Physicochemical Property
logP
2.8796
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
68.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 10291754
SID: 15298346
ChEMBL ID
CHEMBL194590
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)  2
1
IC50 = 15.5 nM
   TI
   LI
   LO
   TS
2
Ki = 1 nM
   TI
   LI
   LO
   TS