General Information of the Compound
Compound ID
CP0448988
Compound Name
N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
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Structure
Formula
C27H31F3N4O8S
Molecular Weight
628.626
Canonical SMILES
COc1cc(OC)c(cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
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InChI
InChI=1S/C27H31F3N4O8S/c1-40-22-16-23(41-2)20(33-43(38,39)18-8-6-17(7-9-18)42-27(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
QNWNZTXXFLDHGT-UHFFFAOYSA-N
Physicochemical Property
logP
3.4302
Rotatable Bonds
12
Heavy Atom Count
43
Polar Areas
152.37
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
43

"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: 18931420
ChEMBL ID
CHEMBL90565
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 = 1000 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 = 398.11 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
Ki = 1.585 nM
   TI
   LI
   LO
   TS