General Information of the Compound
Compound ID
CP0442020
Compound Name
US8987445, 188
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Structure
Formula
C26H21N3O4S2
Molecular Weight
503.605
Canonical SMILES
Cc1nc2cc(CN(c3ncc4ccccc4c3C)S(=O)(=O)c3ccc(cc3)C(O)=O)ccc2s1
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InChI
InChI=1S/C26H21N3O4S2/c1-16-22-6-4-3-5-20(22)14-27-25(16)29(15-18-7-12-24-23(13-18)28-17(2)34-24)35(32,33)21-10-8-19(9-11-21)26(30)31/h3-14H,15H2,1-2H3,(H,30,31)
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InChIKey
HOSGGWDBXFJUHL-UHFFFAOYSA-N
Physicochemical Property
logP
5.55504
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
100.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 91937506
ChEMBL ID
CHEMBL3687359
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 = 155 nM
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