General Information of the Compound
Compound ID
CP0480202
Compound Name
5-chloranyl-2-(3-chlorophenyl)-4-(4-methoxyphenoxy)pyridazin-3-one
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Structure
Formula
C17H12Cl2N2O3
Molecular Weight
363.2
Canonical SMILES
COc1ccc(Oc2c(Cl)cnn(-c3cccc(Cl)c3)c2=O)cc1
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InChI
InChI=1S/C17H12Cl2N2O3/c1-23-13-5-7-14(8-6-13)24-16-15(19)10-20-21(17(16)22)12-4-2-3-11(18)9-12/h2-10H,1H3
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InChIKey
UUXCOHOSVVRKLO-UHFFFAOYSA-N
Physicochemical Property
logP
4.3402
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
53.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 46846317
SID: 163478457
ChEMBL ID
CHEMBL1699198
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: PT06160, Neuropeptides B/W receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 690 nM
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