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ID: ALA107585
Max Phase: Preclinical
Molecular Formula: C27H28N4O2S
Molecular Weight: 472.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc(N2CCN(Cc3ccccc3)CC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
Standard InChI: InChI=1S/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2
Standard InChI Key: PFMJBZVBOKMJMC-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: 472.61 | Molecular Weight (Monoisotopic): 472.1933 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.82 | 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: 7.34 | CX LogP: 5.12 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.33 |
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):