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ID: ALA168210
Max Phase: Preclinical
Molecular Formula: C22H25N3OS2
Molecular Weight: 411.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1sc(NC2CCCCC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
Standard InChI: InChI=1S/C22H25N3OS2/c26-21-19-17-11-12-25(13-15-7-3-1-4-8-15)14-18(17)27-20(19)24-22(28-21)23-16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,23,24)
Standard InChI Key: AKATXXKISYUURO-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: 411.60 | Molecular Weight (Monoisotopic): 411.1439 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.58 | CX LogP: 5.53 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.59 |
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):