| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274779
Max Phase: Preclinical
Molecular Formula: C13H13NO3
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCCc1ccc(O)c2ncccc12
Standard InChI: InChI=1S/C13H13NO3/c1-9(15)17-8-6-10-4-5-12(16)13-11(10)3-2-7-14-13/h2-5,7,16H,6,8H2,1H3
Standard InChI Key: NEZOWNWJUKFIGM-UHFFFAOYSA-N
Associated Targets(non-human)
Catechol O-methyltransferase 651 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 231.25 | Molecular Weight (Monoisotopic): 231.0895 | AlogP: 2.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: 4.51 | CX LogP: 1.79 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: 0.21 |
References
| 1. Borchardt RT, Thakker DR, Warner VD, Mirth DB, Sane JN.. (1976) Catechol O-methyltransferase. 8. Structure-activity relationships for inhibtion by 8-hydroxyquinolines., 19 (4): [PMID:817025] [10.1021/jm00226a025] |
Source
Source(1):