General Information of the Compound
Compound ID
CP0055944
Compound Name
N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentyl]-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
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Synonyms
185376-97-0
AC1MW45U
BCP03496
BDBM85098
BPBio1_000243
BRD-K87048468-003-01-9
Biomol-NT_000133
CHEBI:93519
CHEMBL88402
GTPL187
HZZZZODVDSHQRG-UHFFFAOYSA-N
L000523
N-{5-[5-(2,4-dioxo -1,3,8-triazaspiro[4.5]dec-8-yl)pentanoyl]-2,4-dimethoxyphenyl}-4-trifluoromethylbenzenesulfonamide
NCGC00024967-01
NCGC00024967-02
PDSP1_001633
PDSP2_001617
RS 102221 HCl
RS-102,221
RS-102221
RS102221
RS102221 HCl
SCHEMBL7107338
Tocris-1050
ZINC26580328
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Structure
Formula
C27H31F3N4O7S
Molecular Weight
612.627
Canonical SMILES
COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
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InChI
InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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InChIKey
HZZZZODVDSHQRG-UHFFFAOYSA-N
Physicochemical Property
logP
3.5504
Rotatable Bonds
11
Heavy Atom Count
42
Polar Areas
143.14
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
42

"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: 3693566
SID: 14813987
ChEMBL ID
CHEMBL88402
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 630.96 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 316.23 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)  2
1
IC50 = 1.5 nM
   TI
   LI
   LO
   TS
2
Ki = 0.6 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.995 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.7 nM
2 IC50 = 5.5 nM
3 IC50 = 8.3 nM
4 Ki = 0.91 nM
5 Ki = 3.9 nM
Clinical Information about the Compound
Drug 1 ( RS-102,221 )
Drug Name RS-102,221
Target(s)
5-HT 2C receptor (HTR2C)
Inhibitor