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ID: ALA109867
Max Phase: Preclinical
Molecular Formula: C18H17N3O3S
Molecular Weight: 355.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc2sc3c(c2c(=O)o1)CCN(C(=O)c1ccccc1)C3
Standard InChI: InChI=1S/C18H17N3O3S/c1-20(2)18-19-15-14(17(23)24-18)12-8-9-21(10-13(12)25-15)16(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
Standard InChI Key: DZXJXBFNYWTJJO-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: 355.42 | Molecular Weight (Monoisotopic): 355.0991 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.50 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.58 |
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):