| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793576
Max Phase: Preclinical
Molecular Formula: C14H18N2O
Molecular Weight: 230.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC2NCC3c4cccc(=O)n4CC2C31
Standard InChI: InChI=1S/C14H18N2O/c1-8-5-11-10-7-16-12(3-2-4-13(16)17)9(6-15-11)14(8)10/h2-4,8-11,14-15H,5-7H2,1H3/t8-,9?,10?,11?,14?/m1/s1
Standard InChI Key: XJHYAVIQMMKYJG-MTXFGMJDSA-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: 230.31 | Molecular Weight (Monoisotopic): 230.1419 | AlogP: 1.19 | #Rotatable Bonds: 0 |
| Polar Surface Area: 34.03 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 0.32 | CX LogD: -2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: 0.80 |
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):