General Information of the Compound
Compound ID
CP0551114
Compound Name
US8987445, 95
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Structure
Formula
C31H22F3N2NaO5S
Molecular Weight
614.577
Canonical SMILES
Cc1c(nc(-c2ccccc2)c2ccccc12)N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Na]
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InChI
InChI=1S/C31H23F3N2O5S.Na/c1-20-26-9-5-6-10-27(26)28(22-7-3-2-4-8-22)35-29(20)36(19-21-11-15-24(16-12-21)41-31(32,33)34)42(39,40)25-17-13-23(14-18-25)30(37)38;/h2-18H,19H2,1H3,(H,37,38);/q;+1/p-1
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InChIKey
ADWLDTCAZORMAH-UHFFFAOYSA-M
Physicochemical Property
logP
6.74462
Rotatable Bonds
8
Heavy Atom Count
43
Polar Areas
85.8
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 91937429
ChEMBL ID
CHEMBL3682583
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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