| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524103
Max Phase: Preclinical
Molecular Formula: C12H19N3O
Molecular Weight: 221.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1ccnc1[C@@H](O)[C@@H]1CC2CCN1CC2
Standard InChI: InChI=1S/C12H19N3O/c1-14-7-4-13-12(14)11(16)10-8-9-2-5-15(10)6-3-9/h4,7,9-11,16H,2-3,5-6,8H2,1H3/t10-,11-/m0/s1
Standard InChI Key: IVIINKCQNPEJHK-QWRGUYRKSA-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: 221.30 | Molecular Weight (Monoisotopic): 221.1528 | AlogP: 0.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 8.45 | CX LogP: 0.34 | CX LogD: -0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -0.25 |
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):