General Information of the Compound
Compound ID
CP0312511
Compound Name
(NE)-N-[(2-hydroxynaphthalen-1-yl)methylidene]thiophene-2-sulfonamide
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Structure
Formula
C15H11NO3S2
Molecular Weight
317.391
Canonical SMILES
Oc1ccc2ccccc2c1\C=N\S(=O)(=O)c1cccs1
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InChI
InChI=1S/C15H11NO3S2/c17-14-8-7-11-4-1-2-5-12(11)13(14)10-16-21(18,19)15-6-3-9-20-15/h1-10,17H/b16-10+
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InChIKey
TVIVJHZHPKNDAQ-MHWRWJLKSA-N
Physicochemical Property
logP
3.4147
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
66.73
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 135398515
SID: 135688423
ChEMBL ID
CHEMBL3192687
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: PT02289, Serine/threonine-protein kinase/endoribonuclease IRE1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 9939 nM
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