General Information of the Compound
Compound ID
CP0960856
Compound Name
1-((3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl)methylene)-2-(3,5-dichloropyridin-4-yl)hydrazine
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Structure
Formula
C16H10Cl4N4O
Molecular Weight
416.095
Canonical SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/Nc1c(Cl)cncc1Cl
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InChI
InChI=1S/C16H10Cl4N4O/c1-8-9(5-22-23-16-12(19)6-21-7-13(16)20)15(24-25-8)14-10(17)3-2-4-11(14)18/h2-7H,1H3,(H,21,23)/b22-5+
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InChIKey
PCFFNCMKFYVCBU-RREIPUBJSA-N
Physicochemical Property
logP
6.10462
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
63.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 9566253
SID: 14806703
ChEMBL ID
CHEMBL204327
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 15 nM
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   LI
   LO
   TS