| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524108
Max Phase: Preclinical
Molecular Formula: C12H17NO2
Molecular Weight: 207.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O[C@H](c1ccco1)[C@@H]1CC2CCN1CC2
Standard InChI: InChI=1S/C12H17NO2/c14-12(11-2-1-7-15-11)10-8-9-3-5-13(10)6-4-9/h1-2,7,9-10,12,14H,3-6,8H2/t10-,12-/m0/s1
Standard InChI Key: QBWCUBLBBWIIFI-JQWIXIFHSA-N
Associated Targets(non-human)
Cavia porcellus 23802 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: 207.27 | Molecular Weight (Monoisotopic): 207.1259 | AlogP: 1.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.61 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: 8.57 | CX LogP: 1.07 | CX LogD: -0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: 0.02 |
References
| 1. Nelson PH, Strosberg AM, Untch KG.. (1980) Mono- and diaryl-2-quinuclidinylcarbinols with local anesthetic and antiarrhythmic activity., 23 (2): [PMID:7359531] [10.1021/jm00176a014] |
Source
Source(1):