| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA107521
Max Phase: Preclinical
Molecular Formula: C15H21N3O2S
Molecular Weight: 307.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CN1CCc2c(sc3nc(N(C)C)oc(=O)c23)C1
Standard InChI: InChI=1S/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3
Standard InChI Key: NYFSCSHFDXTEPE-UHFFFAOYSA-N
Associated Targets(non-human)
CEL Cholesterol esterase (67 Activities)
ache Acetylcholinesterase (12221 Activities)
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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: 307.42 | Molecular Weight (Monoisotopic): 307.1354 | AlogP: 2.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.45 | CX LogP: 3.07 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.48 |
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):