ID: ALA4282593
Chembl Id: CHEMBL4282593
PubChem CID: 717709
Max Phase: Preclinical
Molecular Formula: C18H19NO3
Molecular Weight: 297.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(-c2ccccc2)cc1)N1CCOCC1
Standard InChI: InChI=1S/C18H19NO3/c20-18(19-10-12-21-13-11-19)14-22-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9H,10-14H2
Standard InChI Key: HCVADYZFQYMPBG-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 |
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| Molecular Weight: 297.35 | Molecular Weight (Monoisotopic): 297.1365 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -1.31 |
| 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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