General Information of the Compound
Compound ID
CP0058397
Compound Name
5-nitro-8-quinolinol
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Synonyms
PMID27998201-Compound-22
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Structure
Formula
C9H6N2O3
Molecular Weight
190.158
Canonical SMILES
Oc1ccc([N+]([O-])=O)c2cccnc12
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InChI
InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
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InChIKey
RJIWZDNTCBHXAL-UHFFFAOYSA-N
CAS
4008-48-4
Physicochemical Property
logP
1.8486
Rotatable Bonds
1
Heavy Atom Count
14
Polar Areas
76.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
14

"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: 19910
SID: 15413810
ChEMBL ID
CHEMBL1454910
DrugBank ID
DB01422
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 6513.1 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PMID27998201-Compound-22 )
Drug Name PMID27998201-Compound-22
Indication
Neurodegenerative disorder
Patented
Pancreatitis
Patented
Alzheimer disease
Patented
Osteoarthritis
Patented
Target(s)
Cathepsin B (CTSB)
Inhibitor