General Information of the Compound
Compound ID
CP0361287
Compound Name
1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
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Structure
Formula
C18H19N3O3
Molecular Weight
325.368
Canonical SMILES
NC(=O)c1ccc2N(Cc3ccc(cc3)C(=O)NO)CCCc2c1
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InChI
InChI=1S/C18H19N3O3/c19-17(22)15-7-8-16-14(10-15)2-1-9-21(16)11-12-3-5-13(6-4-12)18(23)20-24/h3-8,10,24H,1-2,9,11H2,(H2,19,22)(H,20,23)
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InChIKey
ZRFMDXMQBRKKOA-UHFFFAOYSA-N
Physicochemical Property
logP
1.8573
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
95.66
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 156024937
ChEMBL ID
CHEMBL4846435
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4830 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 356 nM
Protein ID: PT02410, Histone deacetylase 11
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000314 HEK293T/17 Homo sapiens (Human)  1
1
IC50 = 5310 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000186 RPMI-8226 Homo sapiens (Human)  1
1
EC50 = 140 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1370 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.7 nM