| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566961
Max Phase: Preclinical
Molecular Formula: C16H15N3O2
Molecular Weight: 281.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(CN2CCn3cc(O)c(=O)cc3C2)cc1
Standard InChI: InChI=1S/C16H15N3O2/c17-8-12-1-3-13(4-2-12)9-18-5-6-19-11-16(21)15(20)7-14(19)10-18/h1-4,7,11,21H,5-6,9-10H2
Standard InChI Key: KVLGSHAPDBCIPG-UHFFFAOYSA-N
Associated Targets(Human)
Catechol O-methyltransferase 404 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 281.31 | Molecular Weight (Monoisotopic): 281.1164 | AlogP: 1.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 6.13 | CX LogP: 1.68 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -0.98 |
References
| 1. Ernst G, Akuma D, Au V, Buchler IP, Byers S, Carr GV, Defays S, de León P, Demaude T, DePasquale M, Durieu V, Huang Y, Jigorel E, Kimos M, Kolobova A, Montel F, Moureau F, Poslusney M, Swinnen D, Vandergeten MC, Van Houtvin N, Wei H, White N, Wood M, Barrow JC.. (2019) Synthesis and Evaluation of Bicyclic Hydroxypyridones as Inhibitors of Catechol O-Methyltransferase., 10 (11): [PMID:32038769] [10.1021/acsmedchemlett.9b00345] |
Source
Source(1):