| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286830
Max Phase: Preclinical
Molecular Formula: C10H16N2
Molecular Weight: 164.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)Cc1ccncc1
Standard InChI: InChI=1S/C10H16N2/c1-3-12(4-2)9-10-5-7-11-8-6-10/h5-8H,3-4,9H2,1-2H3
Standard InChI Key: WJIPIQALFYTIQL-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 135 Activities
Musca domestica 713 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: Small molecule | 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: 164.25 | Molecular Weight (Monoisotopic): 164.1313 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 16.13 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.69 | CX LogP: 1.41 | CX LogD: 0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.68 | Np Likeness Score: -1.62 |
References
| 1. TOMIZAWA M, YAMAMOTO I. (1992) Binding of Nicotinoids and the Related Compounds to the Insect Nicotinic Acetyicholine Receptor, 17 (4): [10.1584/jpestics.17.4_231] |
Source
Source(1):