General Information of the Compound
Compound ID
CP0648533
Compound Name
N-(3-Fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-sulfonamide hydrochloride
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Structure
Formula
C18H19ClFN3O2S
Molecular Weight
395.887
Canonical SMILES
CN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl
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InChI
InChI=1S/C18H18FN3O2S.ClH/c1-22-8-7-18-16(11-22)15-10-14(5-6-17(15)20-18)25(23,24)21-13-4-2-3-12(19)9-13;/h2-6,9-10,20-21H,7-8,11H2,1H3;1H
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InChIKey
LEEDRVGVQYVFHX-UHFFFAOYSA-N
Physicochemical Property
logP
3.5175
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
65.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 45113653
SID: 92302703
ChEMBL ID
CHEMBL1099284
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 15 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.1 nM