| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2326256
Max Phase: Preclinical
Molecular Formula: C26H42N2O5
Molecular Weight: 462.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1
Standard InChI: InChI=1S/C26H42N2O5/c1-2-3-4-11-16-31-17-12-9-7-5-6-8-10-13-22-18-21-19-28(26(30)27-25(21)33-22)24-15-14-23(20-29)32-24/h18-19,23-24,29H,2-17,20H2,1H3/t23-,24+/m1/s1
Standard InChI Key: KZMAHHPDVSVRFN-RPWUZVMVSA-N
Associated Targets(non-human)
Vaccinia virus 4609 Activities
BSC-1 357 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 |
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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: 462.63 | Molecular Weight (Monoisotopic): 462.3094 | AlogP: 5.53 | #Rotatable Bonds: 17 |
| Polar Surface Area: 86.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: 0.47 |
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):