| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798114
Max Phase: Preclinical
Molecular Formula: C15H20N2O2
Molecular Weight: 260.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC2N(C)CC3c4cccc(=O)n4CC2(O)C31
Standard InChI: InChI=1S/C15H20N2O2/c1-9-6-12-15(19)8-17-11(4-3-5-13(17)18)10(14(9)15)7-16(12)2/h3-5,9-10,12,14,19H,6-8H2,1-2H3/t9-,10?,12?,14?,15?/m1/s1
Standard InChI Key: IOHRCEONZVRYRI-ZFYNIWDKSA-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: 0.65 | #Rotatable Bonds: 0 |
| 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: 13.57 | CX Basic pKa: 8.85 | CX LogP: -0.03 | CX LogD: -1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: 0.96 |
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):