| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228321
Max Phase: Preclinical
Molecular Formula: C9H13N2O8PS
Molecular Weight: 340.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1S
Standard InChI: InChI=1S/C9H13N2O8PS/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h2,4-5,7,12,21H,1,3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1
Standard InChI Key: QMONXJFWUJBENE-HBPOCXIASA-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: 340.25 | Molecular Weight (Monoisotopic): 340.0130 | AlogP: -1.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 151.08 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: -1.37 | CX LogD: -5.52 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: 0.80 |
References
| 1. Choi S, Kalman TI, Bardos TJ.. (1979) Synthesis of 5-selenium-substituted uracil derivatives. Inhibition of thymidylate synthetase by 5-hydroseleno-2'-deoxyuridylate., 22 (6): [PMID:110931] [10.1021/jm00192a004] |
| 2. Chang CT, Edwards MW, Torrence PF, Mertes MP.. (1979) 5-Cyano-2'-deoxyuridine 5'-phosphate: a potent competitive inhibitor of thymidylate synthetase., 22 (9): [PMID:114660] [10.1021/jm00195a028] |
Source
Source(1):