| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274191
Max Phase: Preclinical
Molecular Formula: C10H15N2O10P
Molecular Weight: 354.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1CO
Standard InChI: InChI=1S/C10H15N2O10P/c13-2-4-1-12(10(17)11-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h1,5-7,9,13-15H,2-3H2,(H,11,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
Standard InChI Key: WQCABYUOJVUOEC-JXOAFFINSA-N
Associated Targets(non-human)
Thymidylate synthase 501 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: 354.21 | Molecular Weight (Monoisotopic): 354.0464 | AlogP: -3.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 191.54 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: -3.42 | CX LogD: -6.96 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: 1.21 |
References
| 1. Wataya Y, Santi DV, Hansch C.. (1977) Inhibition of Lactobacillus casei thymidylate synthetase by 5-substituted 2'-deoxyuridylates. Preliminary quantitative structure-activity relationship., 20 (11): [PMID:410930] [10.1021/jm00221a021] |
Source
Source(1):