| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2375369
Max Phase: Preclinical
Molecular Formula: C29H36N6O3
Molecular Weight: 516.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(C)C(C)C)CC3)c2)n1
Standard InChI: InChI=1S/C29H36N6O3/c1-20(2)33(4)28(37)23-14-16-34(17-15-23)29(38)30-24-10-7-9-22(18-24)19-35-27(36)13-12-26(32-35)31-25-11-6-5-8-21(25)3/h5-13,18,20,23H,14-17,19H2,1-4H3,(H,30,38)(H,31,32)
Standard InChI Key: PAIRUPCSIPKJNI-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: 4.45 | #Rotatable Bonds: 7 |
| 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: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.48 | Np Likeness Score: -2.06 |
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):