| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274781
Max Phase: Preclinical
Molecular Formula: C12H13NO
Molecular Weight: 187.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(O)c2ncccc12
Standard InChI: InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3
Standard InChI Key: BOXNYHLDKROWND-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: 187.24 | Molecular Weight (Monoisotopic): 187.0997 | AlogP: 2.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: 5.14 | CX LogP: 3.23 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.78 | Np Likeness Score: -0.17 |
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):