| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4754647
Max Phase: Preclinical
Molecular Formula: C19H29NO3
Molecular Weight: 319.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
Standard InChI: InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1/i3D3,4D3
Standard InChI Key: WEQLWGNDNRARGE-CNKZGOAESA-N
Associated Targets(non-human)
Synaptic vesicular amine transporter 631 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: 319.45 | Molecular Weight (Monoisotopic): 319.2147 | AlogP: 3.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 2.67 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: 1.19 |
References
| 1. Shanu-Wilson J,Evans L,Wrigley S,Steele J,Atherton J,Boer J. (2020) Biotransformation: Impact and Application of Metabolism in Drug Discovery., 11 (11): [PMID:33214818] [10.1021/acsmedchemlett.0c00202] |
Source
Source(1):