General Information of the Compound
Compound ID
CP0450189
Compound Name
US8987445, 44
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Structure
Formula
C30H29N2NaO5S
Molecular Weight
552.628
Canonical SMILES
Cc1c(ncc2ccccc12)N(Cc1ccc(OCC2CCCC2)cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Na]
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InChI
InChI=1S/C30H30N2O5S.Na/c1-21-28-9-5-4-8-25(28)18-31-29(21)32(38(35,36)27-16-12-24(13-17-27)30(33)34)19-22-10-14-26(15-11-22)37-20-23-6-2-3-7-23;/h4-5,8-18,23H,2-3,6-7,19-20H2,1H3,(H,33,34);/q;+1/p-1
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InChIKey
ITBWTCYDNIXJHT-UHFFFAOYSA-M
Physicochemical Property
logP
5.74802
Rotatable Bonds
9
Heavy Atom Count
39
Polar Areas
85.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
39

"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: 91937413
ChEMBL ID
CHEMBL3682561
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: PT03065, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 91 nM
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