General Information of the Compound
Compound ID
CP0099734
Compound Name
5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-carboxylic acid (3-fluoro-5-pyridin-3-yl-phenyl)-amide
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Synonyms
SB 228357
SB-228357
SB228357
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Structure
Formula
C22H17F4N3O2
Molecular Weight
431.389
Canonical SMILES
COc1cc2CCN(C(=O)Nc3cc(F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F
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InChI
InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)
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InChIKey
RRJLJKRFFRZRAF-UHFFFAOYSA-N
Physicochemical Property
logP
5.5097
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
54.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 443390
SID: 14905408
ChEMBL ID
CHEMBL14276
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 = 125.89 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 = 10 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 11220.2 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( SB 228357 )
Drug Name SB 228357
Target(s)
5-HT 2B receptor (HTR2B)
Antagonist
5-HT 2A receptor (HTR2A)
Antagonist
5-HT 2C receptor (HTR2C)
Antagonist