General Information of the Compound
Compound ID
CP0390109
Compound Name
8-fluoro-2-methyl-5-(2-(6-methylpyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
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Structure
Formula
C20H22FN3
Molecular Weight
323.415
Canonical SMILES
CN1CCc2c(C1)c1cc(F)ccc1n2CCc1ccc(C)nc1
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InChI
InChI=1S/C20H22FN3/c1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24/h3-6,11-12H,7-10,13H2,1-2H3
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InChIKey
ALOWJQCLRWGVOV-UHFFFAOYSA-N
Physicochemical Property
logP
3.71442
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
21.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 54585846
ChEMBL ID
CHEMBL1783963
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 = 10690 nM
   TI
   LI
   LO
   TS
Protein ID: PT01206, Histamine H1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000289 SK-N-SH Homo sapiens (Human)  1
1
IC50 = 110 nM
   TI
   LI
   LO
   TS