ID: ALA4284931
Chembl Id: CHEMBL4284931
PubChem CID: 926837
Max Phase: Preclinical
Molecular Formula: C19H21NO2
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(-c2ccccc2)cc1)N1CCCCC1
Standard InChI: InChI=1S/C19H21NO2/c21-19(20-13-5-2-6-14-20)15-22-18-11-9-17(10-12-18)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2
Standard InChI Key: UNPXQFWJMFBMRV-UHFFFAOYSA-N
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| 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: 295.38 | Molecular Weight (Monoisotopic): 295.1572 | AlogP: 3.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.05 |
| 1. Knutsson S, Engdahl C, Kumari R, Forsgren N, Lindgren C, Kindahl T, Kitur S, Wachira L, Kamau L, Ekström F, Linusson A.. (2018) Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency., 61 (23): [PMID:30339371] [10.1021/acs.jmedchem.8b01060] |
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