ID: ALA3229806
Chembl Id: CHEMBL3229806
PubChem CID: 90669228
Max Phase: Preclinical
Molecular Formula: C12H16N2O6S
Molecular Weight: 316.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CSCC(=O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H16N2O6S/c1-6-3-14(12(19)13-11(6)18)9-2-7(15)8(20-9)4-21-5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,13,18,19)/t7-,8+,9+/m0/s1
Standard InChI Key: RFLJOBFTRJGQFG-DJLDLDEBSA-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: 316.34 | Molecular Weight (Monoisotopic): 316.0729 | AlogP: -0.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.62 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.82 | CX Basic pKa: ┄ | CX LogP: -0.47 | CX LogD: -3.72 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: 0.34 |
| 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] |
Source(1):
