| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376381
Max Phase: Preclinical
Molecular Formula: C28H33N5O3
Molecular Weight: 487.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccccc4)ccc3=O)c2)CC1
Standard InChI: InChI=1S/C28H33N5O3/c1-3-31(4-2)27(35)23-15-17-32(18-16-23)28(36)29-24-12-8-9-21(19-24)20-33-26(34)14-13-25(30-33)22-10-6-5-7-11-22/h5-14,19,23H,3-4,15-18,20H2,1-2H3,(H,29,36)
Standard InChI Key: NFPYJBBTAYEVLC-UHFFFAOYSA-N
Associated Targets(non-human)
Butyrylcholinesterase 745 Activities
Acetylcholinesterase 2577 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 487.60 | Molecular Weight (Monoisotopic): 487.2583 | AlogP: 4.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.54 | Np Likeness Score: -2.08 |
References
| 1. Xing W, Fu Y, Shi Z, Lu D, Zhang H, Hu Y.. (2013) Discovery of novel 2,6-disubstituted pyridazinone derivatives as acetylcholinesterase inhibitors., 63 [PMID:23466605] [10.1016/j.ejmech.2013.01.056] |
Source
Source(1):