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ID: ALA2114306
Max Phase: Preclinical
Molecular Formula: C11H16N2O7S
Molecular Weight: 320.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H16N2O7S/c1-6-4-13(11(16)12-10(6)15)9-3-7(8(5-14)19-9)20-21(2,17)18/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8-,9-/m1/s1
Standard InChI Key: FUTVTSDLQPMPRT-IWSPIJDZSA-N
Associated Targets(Human)
ATH-8 cell line 300 Activities
MT4 17854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 320.32 | Molecular Weight (Monoisotopic): 320.0678 | AlogP: -1.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.69 | Molecular Species: NEUTRAL | HBA: 8 | 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: -1.18 | CX LogD: -1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 0.59 |
References
| 1. Herdewijn P, Balzarini J, De Clercq E, Pauwels R, Baba M, Broder S, Vanderhaeghe H.. (1987) 3'-substituted 2',3'-dideoxynucleoside analogues as potential anti-HIV (HTLV-III/LAV) agents., 30 (8): [PMID:3497272] [10.1021/jm00391a003] |
Source
Source(1):