| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376375
Max Phase: Preclinical
Molecular Formula: C28H34N6O3
Molecular Weight: 502.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4)ccc3=O)c2)CC1
Standard InChI: InChI=1S/C28H34N6O3/c1-3-32(4-2)27(36)22-15-17-33(18-16-22)28(37)30-24-12-8-9-21(19-24)20-34-26(35)14-13-25(31-34)29-23-10-6-5-7-11-23/h5-14,19,22H,3-4,15-18,20H2,1-2H3,(H,29,31)(H,30,37)
Standard InChI Key: PTSXEYJPEIDXEN-UHFFFAOYSA-N
Associated Targets(non-human)
Butyrylcholinesterase 745 Activities
Acetylcholinesterase 2577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 502.62 | Molecular Weight (Monoisotopic): 502.2692 | AlogP: 4.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 0.54 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -1.96 |
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):