ID: ALA3229679
Chembl Id: CHEMBL3229679
PubChem CID: 90669133
Max Phase: Preclinical
Molecular Formula: C12H17N3O6
Molecular Weight: 299.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H17N3O6/c1-6(17)13-3-7-4-15(12(20)14-11(7)19)10-2-8(18)9(5-16)21-10/h4,8-10,16,18H,2-3,5H2,1H3,(H,13,17)(H,14,19,20)/t8-,9+,10+/m0/s1
Standard InChI Key: GTNZNPADYAVUMU-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: 299.28 | Molecular Weight (Monoisotopic): 299.1117 | AlogP: -2.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.62 | CX Basic pKa: ┄ | CX LogP: -2.69 | CX LogD: -2.69 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.50 | 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] |
| 2. 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] |
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