| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA504460
Max Phase: Preclinical
Molecular Formula: C10H15N3O3S2
Molecular Weight: 289.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSS[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C10H15N3O3S2/c1-17-18-7-4-9(16-6(7)5-14)13-3-2-8(11)12-10(13)15/h2-3,6-7,9,14H,4-5H2,1H3,(H2,11,12,15)/t6-,7+,9-/m1/s1
Standard InChI Key: YELUDCBUXJZXEN-BKPPORCPSA-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 |
|---|
Properties
| Molecular Weight: 289.38 | Molecular Weight (Monoisotopic): 289.0555 | AlogP: 0.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.19 | CX LogD: -0.19 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: 1.00 |
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):