General Information of the Compound
Compound ID
CP0440231
Compound Name
2-hydroxynaphthalene-1-carbaldehyde
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Structure
Formula
C11H8O2
Molecular Weight
172.183
Canonical SMILES
Oc1ccc2ccccc2c1C=O
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InChI
InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
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InChIKey
NTCCNERMXRIPTR-UHFFFAOYSA-N
CAS
708-06-5
Physicochemical Property
logP
2.3579
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 12819
SID: 14916285
ChEMBL ID
CHEMBL3265255
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 = 9732 nM
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