| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA512684
Max Phase: Preclinical
Molecular Formula: C14H22N2O4S2
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCSS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C14H22N2O4S2/c1-3-4-5-21-22-11-6-12(20-10(11)8-17)16-7-9(2)13(18)15-14(16)19/h7,10-12,17H,3-6,8H2,1-2H3,(H,15,18,19)/t10-,11+,12-/m1/s1
Standard InChI Key: ZDWJPULFAWBBTQ-GRYCIOLGSA-N
Associated Targets(non-human)
Human immunodeficiency virus 2 5592 Activities
Human immunodeficiency virus 1 70413 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: 346.47 | Molecular Weight (Monoisotopic): 346.1021 | AlogP: 1.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: 0.42 |
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):