ID: ALA4284506
Chembl Id: CHEMBL4284506
PubChem CID: 145990357
Max Phase: Preclinical
Molecular Formula: C23H28N2O3
Molecular Weight: 380.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(-c2ccccc2)cc1)N1CCC(N2CCOCC2)CC1
Standard InChI: InChI=1S/C23H28N2O3/c26-23(25-12-10-21(11-13-25)24-14-16-27-17-15-24)18-28-22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-9,21H,10-18H2
Standard InChI Key: QVBNCRVRKXPLDD-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: 380.49 | Molecular Weight (Monoisotopic): 380.2100 | AlogP: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.42 | CX LogP: 2.39 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -1.23 |
| 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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