| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA184251
Max Phase: Preclinical
Molecular Formula: C26H27N3O4S
Molecular Weight: 477.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)c2nc3sc4c(c3c(=O)o2)CCN(Cc2ccccc2)C4)cc1OC
Standard InChI: InChI=1S/C26H27N3O4S/c1-28(14-18-9-10-20(31-2)21(13-18)32-3)26-27-24-23(25(30)33-26)19-11-12-29(16-22(19)34-24)15-17-7-5-4-6-8-17/h4-10,13H,11-12,14-16H2,1-3H3
Standard InChI Key: LPYHCNUDPSUTOZ-UHFFFAOYSA-N
Associated Targets(non-human)
CEL Cholesterol esterase (67 Activities)
ache Acetylcholinesterase (12221 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 |
|---|
Properties
| Molecular Weight: 477.59 | Molecular Weight (Monoisotopic): 477.1722 | AlogP: 4.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 4.96 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.27 |
References
| 1. Pietsch M, Gütschow M.. (2005) Synthesis of tricyclic 1,3-oxazin-4-ones and kinetic analysis of cholesterol esterase and acetylcholinesterase inhibition., 48 (26): [PMID:16366609] [10.1021/jm0508639] |
Source
Source(1):