ID: ALA2287990
Max Phase: Preclinical
Molecular Formula: C18H16N2
Molecular Weight: 260.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C(=C/c1ccccc1)\C=C1/CCN=C1c1cccnc1
Standard InChI: InChI=1S/C18H16N2/c1-2-6-15(7-3-1)8-4-9-16-11-13-20-18(16)17-10-5-12-19-14-17/h1-10,12,14H,11,13H2/b8-4+,16-9+
Standard InChI Key: NDUABLOLCNWROE-SDQFYIDFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 260.34 | Molecular Weight (Monoisotopic): 260.1313 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.55 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.08 |
| 1. Ikeda I, Utsunomiya T, Sadamitsu M, Ozoe Y, Mochida K. (2006) Affinity of 3-benzylidene- and 3-cinnamylidenemyosmine analogues for Periplaneta americana nicotinic acetylcholine receptors, 31 (4): [10.1584/jpestics.G06-11] |
Source(1):
