| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA106681
Max Phase: Preclinical
Molecular Formula: C20H21N3O3S
Molecular Weight: 383.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc(N2CCOCC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
Standard InChI: InChI=1S/C20H21N3O3S/c24-19-17-15-6-7-22(12-14-4-2-1-3-5-14)13-16(15)27-18(17)21-20(26-19)23-8-10-25-11-9-23/h1-5H,6-13H2
Standard InChI Key: RVGOQDHSICIQEZ-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: 383.47 | Molecular Weight (Monoisotopic): 383.1304 | AlogP: 2.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 3.33 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.72 |
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):