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ID: ALA3908556
Max Phase: Preclinical
Molecular Formula: C16H22N4O2
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCCN(c2cncc(-c3cc(CCO)no3)c2)CC1
Standard InChI: InChI=1S/C16H22N4O2/c1-19-4-2-5-20(7-6-19)15-9-13(11-17-12-15)16-10-14(3-8-21)18-22-16/h9-12,21H,2-8H2,1H3
Standard InChI Key: ZDANANXJEHBAHQ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 302.38 | Molecular Weight (Monoisotopic): 302.1743 | AlogP: 1.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.63 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.66 | CX LogP: 0.25 | CX LogD: -1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -1.64 |
References
| 1. Zhang HK, Eaton JB, Fedolak A, Gunosewoyo H, Onajole OK, Brunner D, Lukas RJ, Yu LF, Kozikowski AP.. (2016) Synthesis and biological evaluation of novel hybrids of highly potent and selective α4β2-Nicotinic acetylcholine receptor (nAChR) partial agonists., 124 [PMID:27639361] [10.1016/j.ejmech.2016.09.016] |
