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ID: ALA418127
Max Phase: Preclinical
Molecular Formula: C18H19NO
Molecular Weight: 265.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1
Standard InChI: InChI=1S/C18H19NO/c1-2-7-13(8-3-1)17-15-10-6-12-20-18(15)14-9-4-5-11-16(14)19-17/h1-5,7-9,11,15,17-19H,6,10,12H2/t15-,17+,18+/m1/s1
Standard InChI Key: NNBCJSIAXXSBNX-NJAFHUGGSA-N
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: 265.36 | Molecular Weight (Monoisotopic): 265.1467 | AlogP: 4.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.71 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: 0.04 |
References
| 1. Magesh CJ, Makesh SV, Perumal PT.. (2004) Highly diastereoselective inverse electron demand (IED) Diels-Alder reaction mediated by chiral salen-AlCl complex: the first, target-oriented synthesis of pyranoquinolines as potential antibacterial agents., 14 (9): [PMID:15080974] [10.1016/j.bmcl.2004.02.057] |
