General Information of the Compound
Compound ID
CP0377965
Compound Name
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
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Structure
Formula
C21H18ClN3O4S
Molecular Weight
443.912
Canonical SMILES
Oc1ccccc1\C=N\NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C21H18ClN3O4S/c22-17-10-12-18(13-11-17)25(30(28,29)19-7-2-1-3-8-19)15-21(27)24-23-14-16-6-4-5-9-20(16)26/h1-14,26H,15H2,(H,24,27)/b23-14+
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InChIKey
CEDCVOJESGUGKQ-OEAKJJBVSA-N
Physicochemical Property
logP
3.3912
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
99.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 135537472
ChEMBL ID
CHEMBL200792
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 = 67 nM
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