General Information of the Compound
Compound ID
CP0332853
Compound Name
N-benzyl-5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
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Structure
Formula
C20H20N4O4S
Molecular Weight
412.471
Canonical SMILES
Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccccc1
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InChI
InChI=1S/C20H20N4O4S/c25-18-16-15(9-6-10-21-16)19(24-11-4-5-12-29(24,27)28)23-17(18)20(26)22-13-14-7-2-1-3-8-14/h1-3,6-10,25H,4-5,11-13H2,(H,22,26)
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InChIKey
FWWMQCWKOSWTOL-UHFFFAOYSA-N
Physicochemical Property
logP
2.1954
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
112.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 16728074
ChEMBL ID
CHEMBL246535
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: PT04285, Calcitonin gene-related peptide 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  1
1
Ki = 16000 nM
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