General Information of the Compound
Compound ID
CP0718296
Compound Name
N-(4-chlorophenyl)-4-ethoxy-N-(2-(2-(2-hydroxybenzylidene)hydrazinyl)-2-oxoethyl)benzenesulfonamide
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Structure
Formula
C23H22ClN3O5S
Molecular Weight
487.965
Canonical SMILES
CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2O)c2ccc(Cl)cc2)cc1
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InChI
InChI=1S/C23H22ClN3O5S/c1-2-32-20-11-13-21(14-12-20)33(30,31)27(19-9-7-18(24)8-10-19)16-23(29)26-25-15-17-5-3-4-6-22(17)28/h3-15,28H,2,16H2,1H3,(H,26,29)/b25-15+
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InChIKey
LJGXREKFTOOZBM-MFKUBSTISA-N
Physicochemical Property
logP
3.7899
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
108.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 135438560
SID: 16679077
ChEMBL ID
CHEMBL372122
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 15 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 15.14 nM
Protein ID: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 650 nM
   TI
   LI
   LO
   TS