| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798987
Max Phase: Preclinical
Molecular Formula: C10H12N2
Molecular Weight: 160.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C1=C[C@H](c2cccnc2)NCC1
Standard InChI: InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1,3-6,8,10,12H,2,7H2/t10-/m1/s1
Standard InChI Key: KNPGBZJGBROZLM-SNVBAGLBSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 160.22 | Molecular Weight (Monoisotopic): 160.1000 | AlogP: 1.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 1.02 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: 0.00 |
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):