| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3143719
Max Phase: Preclinical
Molecular Formula: C12H15N2NaO7
Molecular Weight: 300.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](OCC(=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O.[Na+]
Standard InChI: InChI=1S/C12H16N2O7.Na/c1-6-3-14(12(19)13-11(6)18)9-2-7(8(4-15)21-9)20-5-10(16)17;/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,13,18,19);/q;+1/p-1/t7-,8+,9+;/m0./s1
Standard InChI Key: UGPBFSDUTVNSRL-FZRXOQNUSA-M
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: 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: 300.27 | Molecular Weight (Monoisotopic): 300.0958 | AlogP: -1.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.85 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: | CX LogP: -1.00 | CX LogD: -4.37 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: 0.65 |
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):