General Information of the Compound
Compound ID
CP0526757
Compound Name
N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-N-methylbenzamide
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Structure
Formula
C16H10ClF6NO2
Molecular Weight
397.702
Canonical SMILES
CN(C(=O)c1cc(Cl)ccc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C16H10ClF6NO2/c1-24(14(26)12-7-10(17)2-3-13(12)25)11-5-8(15(18,19)20)4-9(6-11)16(21,22)23/h2-7,25H,1H3
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InChIKey
VKEZQBZZECCOOQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.3598
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 10318656
SID: 15327975
ChEMBL ID
CHEMBL4641185
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: PT04758, P2X purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 4060 nM
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