General Information of the Compound
Compound ID
CP0170950
Compound Name
5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-carboxylic acid [6-(2-methyl-pyridin-3-yloxy)-pyridin-3-yl]-amide
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Structure
Formula
C22H19F3N4O3
Molecular Weight
444.413
Canonical SMILES
COc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1C(F)(F)F
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InChI
InChI=1S/C22H19F3N4O3/c1-13-18(4-3-8-26-13)32-20-6-5-15(12-27-20)28-21(30)29-9-7-14-10-19(31-2)16(11-17(14)29)22(23,24)25/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)
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InChIKey
WBGZTUVFDUVQKY-UHFFFAOYSA-N
Physicochemical Property
logP
5.19932
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
76.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 10837002
SID: 15878454
ChEMBL ID
CHEMBL14374
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 = 794.33 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 = 50.12 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 = 0.631 nM
   TI
   LI
   LO
   TS