N6022

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Synonyms
Status
Molecule Category Free-form
UNII 80LIU5P95D

Structure

InChI Key YVPGZQLRPAGKLA-UHFFFAOYSA-N
Smiles Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
InChI
InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22N4O3
Molecular Weight 414.47
AlogP 3.75
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 103.14
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Alcohol dehydrogenase class III inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 85
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 770-770 - - 95
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 81
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 89
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 60
Enzyme Oxidoreductase
- 20 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 20 - - 66

Target Conservation

Protein: Alcohol dehydrogenase class III
Description: Alcohol dehydrogenase class-3
Organism : Homo sapiens
P11766 ENSG00000197894

Cross References

Resources Reference
ChEMBL CHEMBL1738699
DrugBank DB12206
FDA SRS 80LIU5P95D
PDB 022
SureChEMBL SCHEMBL244480
ZINC ZINC000066156654
CONTENTS