General Information of the Compound
Compound ID
CP0564107
Compound Name
US9434711, 555
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Structure
Formula
C24H18F4N2O4S2
Molecular Weight
538.544
Canonical SMILES
Cc1c(sc2ccccc12)N(Cc1ccc(F)c(c1)C(F)(F)F)S(=O)(=O)c1ccc(cc1)C(=O)NO
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InChI
InChI=1S/C24H18F4N2O4S2/c1-14-18-4-2-3-5-21(18)35-23(14)30(13-15-6-11-20(25)19(12-15)24(26,27)28)36(33,34)17-9-7-16(8-10-17)22(31)29-32/h2-12,32H,13H2,1H3,(H,29,31)
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InChIKey
HCMBTDBEVOYLGR-UHFFFAOYSA-N
Physicochemical Property
logP
5.88212
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
86.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 57920526
ChEMBL ID
CHEMBL3959343
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: PT00608, Transient receptor potential M8 protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 21.9 nM
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