| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA99154
Max Phase: Preclinical
Molecular Formula: C13H17NO
Molecular Weight: 203.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCN1CC=C(c2ccccc2)CC1
Standard InChI: InChI=1S/C13H17NO/c15-11-10-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-6,15H,7-11H2
Standard InChI Key: PLCDPSWDOGWXTI-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase 395 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: 203.29 | Molecular Weight (Monoisotopic): 203.1310 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 1.66 | CX LogD: 0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.81 | Np Likeness Score: -0.45 |
References
| 1. Good AC, Peterson SJ, Richards WG.. (1993) QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods., 36 (20): [PMID:8411009] [10.1021/jm00072a012] |
Source
Source(1):