General Information of the Compound
Compound ID
CP0055455
Compound Name
5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
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Structure
Formula
C20H19FN4O4S
Molecular Weight
430.461
Canonical SMILES
Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
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InChI
InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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InChIKey
DIDKWCOCQJWMDJ-UHFFFAOYSA-N
CAS
410544-95-5
Physicochemical Property
logP
2.3345
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
112.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 457930
SID: 14929941
ChEMBL ID
CHEMBL414850
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)  2
1
IC50 = 28000 nM
   TI
   LI
   LO
   TS
2
Ki = 7300 nM
   TI
   LI
   LO
   TS