General Information of the Compound
Compound ID
CP0438459
Compound Name
4-[(E)-[(6-methoxy-2-methylquinolin-4-yl)hydrazinylidene]methyl]phenol
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Structure
Formula
C18H17N3O2
Molecular Weight
307.353
Canonical SMILES
COc1ccc2nc(C)cc(N\N=C\c3ccc(O)cc3)c2c1
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InChI
InChI=1S/C18H17N3O2/c1-12-9-18(16-10-15(23-2)7-8-17(16)20-12)21-19-11-13-3-5-14(22)6-4-13/h3-11,22H,1-2H3,(H,20,21)/b19-11+
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InChIKey
GVUUGFHWRRHAIW-YBFXNURJSA-N
Physicochemical Property
logP
3.70342
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
66.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 155512198
ChEMBL ID
CHEMBL4436961
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: PT02130, Ribosyldihydronicotinamide dehydrogenase [quinone]
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
IC50 = 53 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000084 SK-OV-3 Homo sapiens (Human)  2
1
IC50 = 2580 nM
   TI
   LI
   LO
   TS
2
IC50 = 2750 nM
   TI
   LI
   LO
   TS