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ID: ALA169148
Max Phase: Preclinical
Molecular Formula: C23H19N3O3S
Molecular Weight: 417.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3)c1ccccc1
Standard InChI: InChI=1S/C23H19N3O3S/c27-20(16-9-5-2-6-10-16)24-23-25-21-19(22(28)29-23)17-11-12-26(14-18(17)30-21)13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,24,25,27)
Standard InChI Key: BFQYYEGZVMBGNW-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: 417.49 | Molecular Weight (Monoisotopic): 417.1147 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.76 | CX Basic pKa: 6.66 | CX LogP: 4.80 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.57 |
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):