| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376377
Max Phase: Preclinical
Molecular Formula: C29H36N6O3
Molecular Weight: 516.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1
Standard InChI: InChI=1S/C29H36N6O3/c1-4-33(5-2)28(37)23-15-17-34(18-16-23)29(38)30-24-11-8-10-22(19-24)20-35-27(36)14-13-26(32-35)31-25-12-7-6-9-21(25)3/h6-14,19,23H,4-5,15-18,20H2,1-3H3,(H,30,38)(H,31,32)
Standard InChI Key: GGEPWAULQITNIU-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 |
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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: 516.65 | Molecular Weight (Monoisotopic): 516.2849 | AlogP: 4.46 | #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: 0.68 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.46 | Np Likeness Score: -2.12 |
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):