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ID: ALA4878050
Max Phase: Preclinical
Molecular Formula: C9H13BrN2O5
Molecular Weight: 309.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)OCCOCN1C=C(Br)C(O)NC1=O
Standard InChI: InChI=1S/C9H13BrN2O5/c1-6(13)17-3-2-16-5-12-4-7(10)8(14)11-9(12)15/h4,8,14H,2-3,5H2,1H3,(H,11,15)
Standard InChI Key: JAGLORICKIBMHU-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 309.12 | Molecular Weight (Monoisotopic): 308.0008 | AlogP: 0.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: | CX LogP: -0.71 | CX LogD: -0.71 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: 0.35 |
References
| 1. Kozlovskaya LI, Volok VP, Shtro AA, Nikolaeva YV, Chistov AA, Matyugina ES, Belyaev ES, Jegorov AV, Snoeck R, Korshun VA, Andrei G, Osolodkin DI, Ishmukhametov AA, Aralov AV.. (2021) Phenoxazine nucleoside derivatives with a multiple activity against RNA and DNA viruses., 220 [PMID:33894564] [10.1016/j.ejmech.2021.113467] |
