| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2326253
Max Phase: Preclinical
Molecular Formula: C23H36N2O5
Molecular Weight: 420.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1
Standard InChI: InChI=1S/C23H36N2O5/c1-2-13-28-14-9-7-5-3-4-6-8-10-19-15-18-16-25(23(27)24-22(18)30-19)21-12-11-20(17-26)29-21/h15-16,20-21,26H,2-14,17H2,1H3/t20-,21+/m1/s1
Standard InChI Key: BMRBLYZXZUGFFI-RTWAWAEBSA-N
Associated Targets(non-human)
BSC-1 357 Activities
Vaccinia virus 4609 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 420.55 | Molecular Weight (Monoisotopic): 420.2624 | AlogP: 4.36 | #Rotatable Bonds: 14 |
| Polar Surface Area: 86.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: 0.42 |
References
| 1. McGuigan C, Hinsinger K, Farleigh L, Pathirana RN, Bugert JJ.. (2013) Novel antiviral activity of l-dideoxy bicyclic nucleoside analogues versus vaccinia and measles viruses in vitro., 56 (3): [PMID:23320521] [10.1021/jm301778x] |
Source
Source(1):