ID: ALA3229804
Chembl Id: CHEMBL3229804
PubChem CID: 56634421
Max Phase: Preclinical
Molecular Formula: C12H18N2O4S
Molecular Weight: 286.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCSC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
Standard InChI: InChI=1S/C12H18N2O4S/c1-3-19-6-9-8(15)4-10(18-9)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: DILFKQXBWCQZRT-IVZWLZJFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 286.35 | Molecular Weight (Monoisotopic): 286.0987 | AlogP: 0.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: 0.62 | CX LogD: 0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: 0.28 |
| 1. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase., 22 (6): [PMID:458818] [10.1021/jm00192a005] |
| 2. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 2. Differences between a bacterial and a mammalian thymidine kinase in the effect of thymidine substituents on affinity for the thymidine site., 22 (12): [PMID:395303] [10.1021/jm00198a017] |
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