General Information of the Compound
Compound ID
CP0519297
Compound Name
N-[[6-tert-butyl-2-(3-pyrrolidin-1-ylpropylsulfanyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
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Structure
Formula
C27H39FN4O3S2
Molecular Weight
550.766
Canonical SMILES
CC(C(=O)NCc1ccc(nc1SCCCN1CCCC1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
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InChI
InChI=1S/C27H39FN4O3S2/c1-19(20-9-11-23(22(28)17-20)31-37(5,34)35)25(33)29-18-21-10-12-24(27(2,3)4)30-26(21)36-16-8-15-32-13-6-7-14-32/h9-12,17,19,31H,6-8,13-16,18H2,1-5H3,(H,29,33)
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InChIKey
QOXFIODQDLDPPK-UHFFFAOYSA-N
Physicochemical Property
logP
4.8876
Rotatable Bonds
11
Heavy Atom Count
37
Polar Areas
91.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 137643454
ChEMBL ID
CHEMBL4088544
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: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 17.1 nM
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