| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274778
Max Phase: Preclinical
Molecular Formula: C12H11NO3
Molecular Weight: 217.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCc1ccc(O)c2ncccc12
Standard InChI: InChI=1S/C12H11NO3/c1-8(14)16-7-9-4-5-11(15)12-10(9)3-2-6-13-12/h2-6,15H,7H2,1H3
Standard InChI Key: USZNMYUVICAVDO-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: 217.22 | Molecular Weight (Monoisotopic): 217.0739 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| 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: 8.81 | CX Basic pKa: 4.43 | CX LogP: 1.50 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: 0.10 |
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):