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ID: ALA3143685
Max Phase: Preclinical
Molecular Formula: C12H18N2O5
Molecular Weight: 270.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C12H18N2O5/c1-3-18-8-4-10(19-9(8)6-15)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)/t8-,9+,10+/m0/s1
Standard InChI Key: KXGTYHLMWACQAG-IVZWLZJFSA-N
Associated Targets(Human)
ATH-8 cell line 300 Activities
MT4 17854 Activities
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Associated Targets(non-human)
Thymidine kinase 94 Activities
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Thymidine kinase 2 53 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: 270.29 | Molecular Weight (Monoisotopic): 270.1216 | AlogP: -0.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: -0.12 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.77 | 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] |
| 2. Hampton A, Chawla RR, Kappler F.. (1982) Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes., 25 (6): [PMID:7097717] [10.1021/jm00348a007] |
Source
Source(1):