| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524102
Max Phase: Preclinical
Molecular Formula: C11H16N2OS
Molecular Weight: 224.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O[C@H](c1nccs1)[C@@H]1CC2CCN1CC2
Standard InChI: InChI=1S/C11H16N2OS/c14-10(11-12-3-6-15-11)9-7-8-1-4-13(9)5-2-8/h3,6,8-10,14H,1-2,4-5,7H2/t9-,10-/m0/s1
Standard InChI Key: GNDDVDSPZITGIA-UWVGGRQHSA-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: 224.33 | Molecular Weight (Monoisotopic): 224.0983 | AlogP: 1.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 7.99 | CX LogP: 0.89 | CX LogD: 0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.83 | Np Likeness Score: -0.10 |
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):