ID: ALA4293179
Chembl Id: CHEMBL4293179
PubChem CID: 145988351
Max Phase: Preclinical
Molecular Formula: C20H24N2O2
Molecular Weight: 324.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1
Standard InChI: InChI=1S/C20H24N2O2/c1-2-21-12-14-22(15-13-21)20(23)16-24-19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3
Standard InChI Key: KRXYLSTYQNLEBE-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 324.42 | Molecular Weight (Monoisotopic): 324.1838 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.17 | CX LogP: 2.79 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -1.32 |
| 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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