| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2311177
Max Phase: Preclinical
Molecular Formula: C10H16N3O8P
Molecular Weight: 337.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)nc1N
Standard InChI: InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7+,9-/m1/s1
Standard InChI Key: NJQONZSFUKNYOY-JAGXHNFQSA-N
Associated Targets(non-human)
Thymidylate synthase 595 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 337.23 | Molecular Weight (Monoisotopic): 337.0675 | AlogP: -2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 177.36 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: -2.53 | CX LogD: -6.06 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.38 | Np Likeness Score: 1.29 |
References
| 1. Nakayama C, Wataya Y, Santi DV, Saneyoshi M, Ueda T.. (1981) Interaction of 1-(5-phospho-beta-D-arabinofuranosyl)-5-substituted-uracils with thymidylate synthetase: mechanism-based inhibition by 1-(5-phospho-beta-D-arabinosyl)-5-fluorouracil., 24 (10): [PMID:7328576] [10.1021/jm00142a008] |
Source
Source(1):