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ID: ALA470689
Max Phase: Preclinical
Molecular Formula: C12H18N2O5S2
Molecular Weight: 334.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](SSCCO)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H18N2O5S2/c1-7-5-14(12(18)13-11(7)17)10-4-9(8(6-16)19-10)21-20-3-2-15/h5,8-10,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,10-/m1/s1
Standard InChI Key: PVLSHJLSSFQYIY-KXUCPTDWSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
Associated Targets(non-human)
Human immunodeficiency virus 2 5592 Activities
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Human immunodeficiency virus 1 70413 Activities
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Moloney murine leukemia virus 54 Activities
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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: 334.42 | Molecular Weight (Monoisotopic): 334.0657 | AlogP: -0.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: -0.36 | CX LogD: -0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: 0.52 |
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):