General Information of the Compound
Compound ID
CP0380634
Compound Name
N-[5-chloro-6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-5-methyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
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Structure
Formula
C22H18ClF3N4O2
Molecular Weight
462.859
Canonical SMILES
Cc1cc2CCN(C(=O)Nc3cnc(Oc4cccnc4C)c(Cl)c3)c2cc1C(F)(F)F
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InChI
InChI=1S/C22H18ClF3N4O2/c1-12-8-14-5-7-30(18(14)10-16(12)22(24,25)26)21(31)29-15-9-17(23)20(28-11-15)32-19-4-3-6-27-13(19)2/h3-4,6,8-11H,5,7H2,1-2H3,(H,29,31)
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InChIKey
PMSCCWYCOFSMQM-UHFFFAOYSA-N
Physicochemical Property
logP
6.15254
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
67.35
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 44298234
ChEMBL ID
CHEMBL56508
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 251.19 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 39.81 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.585 nM
   TI
   LI
   LO
   TS