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ID: ALA109318
Max Phase: Preclinical
Molecular Formula: C19H21N3O2S
Molecular Weight: 355.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Nc1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3
Standard InChI: InChI=1S/C19H21N3O2S/c1-12(2)20-19-21-17-16(18(23)24-19)14-8-9-22(11-15(14)25-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)
Standard InChI Key: GVAVZHDTBPDDGM-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: 355.46 | Molecular Weight (Monoisotopic): 355.1354 | AlogP: 3.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 4.06 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.54 |
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):