N6022

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 80LIU5P95D

Structure
InChI Key YVPGZQLRPAGKLA-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Alcohol dehydrogenase class III 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 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Asthma 1 D001249 ClinicalTrials
Cystic Fibrosis 1 D003550 ClinicalTrials

Related Entries

Scaffolds

Cross References

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