| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376364
Max Phase: Preclinical
Molecular Formula: C30H38N6O3
Molecular Weight: 530.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1)C(C)C
Standard InChI: InChI=1S/C30H38N6O3/c1-5-35(21(2)3)29(38)24-15-17-34(18-16-24)30(39)31-25-11-8-10-23(19-25)20-36-28(37)14-13-27(33-36)32-26-12-7-6-9-22(26)4/h6-14,19,21,24H,5,15-18,20H2,1-4H3,(H,31,39)(H,32,33)
Standard InChI Key: TTWFRFONBLFDLL-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: 530.67 | Molecular Weight (Monoisotopic): 530.3005 | AlogP: 4.84 | #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: 0.70 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.43 | Np Likeness Score: -2.15 |
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):