ID: ALA2220386
Chembl Id: CHEMBL2220386
Max Phase: Preclinical
Molecular Formula: C16H22N2O4
Molecular Weight: 306.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(C)C(=O)Oc1cccc2c1NCC2CCC(=O)OC
Standard InChI: InChI=1S/C16H22N2O4/c1-4-18(2)16(20)22-13-7-5-6-12-11(10-17-15(12)13)8-9-14(19)21-3/h5-7,11,17H,4,8-10H2,1-3H3
Standard InChI Key: UXKSWSRHKZPWJX-UHFFFAOYSA-N
Alternative Forms:
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 306.36 | Molecular Weight (Monoisotopic): 306.1580 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.78 | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.20 |
| 1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z.. (2022) Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease., 240 [PMID:35858523] [10.1016/j.ejmech.2022.114606] |
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