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ID: ALA5265926
Max Phase: Preclinical
Molecular Formula: C24H30N4O4S2
Molecular Weight: 502.66
Associated Items:
Representations
Canonical SMILES: O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3c(=O)ccoc3c2)nn1
Standard InChI: InChI=1S/C24H30N4O4S2/c29-22-9-13-32-23-15-19(7-8-21(22)23)31-12-4-3-11-28-17-18(26-27-28)16-25-24(30)6-2-1-5-20-10-14-33-34-20/h7-9,13,15,17,20H,1-6,10-12,14,16H2,(H,25,30)
Standard InChI Key: NOYLLHGMLGKVEV-UHFFFAOYSA-N
Associated Targets(Human)
Butyrylcholinesterase 7174 Activities
Amyloid-beta A4 protein 8510 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: | 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: 502.66 | Molecular Weight (Monoisotopic): 502.1708 | AlogP: 4.57 | #Rotatable Bonds: 13 |
| Polar Surface Area: 99.25 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 0.09 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -0.73 |
References
| 1. Madhav H, Jameel E, Rehan M, Hoda N.. (2022) Recent advancements in chromone as a privileged scaffold towards the development of small molecules for neurodegenerative therapeutics., 13 (3.0): [PMID:35434628] [10.1039/d1md00394a] |
Source
Source(1):