| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791046
Max Phase: Preclinical
Molecular Formula: C15H20N2O2
Molecular Weight: 260.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CC2c3cccc(=O)n3CC3C2[C@H](CO)CC31
Standard InChI: InChI=1S/C15H20N2O2/c1-16-6-10-12-3-2-4-14(19)17(12)7-11-13(16)5-9(8-18)15(10)11/h2-4,9-11,13,15,18H,5-8H2,1H3/t9-,10?,11?,13?,15?/m0/s1
Standard InChI Key: VKUPFPYBQLXLIG-OBVGNTIESA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha4/beta2 3972 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: 260.34 | Molecular Weight (Monoisotopic): 260.1525 | AlogP: 0.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.47 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.83 | CX LogP: -0.65 | CX LogD: -2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: 1.06 |
References
| 1. Lin SX,Curtis MA,Sperry J. (2020) Pyridine alkaloids with activity in the central nervous system., 28 (24): [PMID:33120080] [10.1016/j.bmc.2020.115820] |
Source
Source(1):