| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA470688
Max Phase: Preclinical
Molecular Formula: C13H18N2O4S2
Molecular Weight: 330.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCSS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C13H18N2O4S2/c1-3-4-20-21-10-5-11(19-9(10)7-16)15-6-8(2)12(17)14-13(15)18/h3,6,9-11,16H,1,4-5,7H2,2H3,(H,14,17,18)/t9-,10+,11-/m1/s1
Standard InChI Key: LSOBZJCJYFUWMQ-OUAUKWLOSA-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: 330.43 | Molecular Weight (Monoisotopic): 330.0708 | AlogP: 1.06 | #Rotatable Bonds: 6 |
| 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: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: 0.71 |
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):