| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA469886
Max Phase: Preclinical
Molecular Formula: C16H17N3O6S2
Molecular Weight: 411.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](SSc3ccc([N+](=O)[O-])cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C16H17N3O6S2/c1-9-7-18(16(22)17-15(9)21)14-6-13(12(8-20)25-14)27-26-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,17,21,22)/t12-,13+,14-/m1/s1
Standard InChI Key: GNCSKLIHFSFARZ-HZSPNIEDSA-N
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
Human immunodeficiency virus 2 5592 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Moloney murine leukemia virus 54 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 |
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Properties
| Molecular Weight: 411.46 | Molecular Weight (Monoisotopic): 411.0559 | AlogP: 1.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.15 |
References
| 1. Gerland B, Désiré J, Balzarini J, Décout JL.. (2008) Anti-retroviral and cytostatic activity of 2',3'-dideoxyribonucleoside 3'-disulfides., 16 (14): [PMID:18556209] [10.1016/j.bmc.2008.05.065] |
Source
Source(1):