| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3230503
Max Phase: Preclinical
Molecular Formula: C10H14FN2O7P
Molecular Weight: 324.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CCP(=O)(O)O)O2)cc1F
Standard InChI: InChI=1S/C10H14FN2O7P/c11-5-4-13(10(16)12-9(5)15)8-3-6(14)7(20-8)1-2-21(17,18)19/h4,6-8,14H,1-3H2,(H,12,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Standard InChI Key: AVQMCZOTCNTEPR-XLPZGREQSA-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: 324.20 | Molecular Weight (Monoisotopic): 324.0523 | AlogP: -1.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 141.85 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: -1.81 | CX LogD: -4.25 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.52 |
References
| 1. Montgomery JA, Thomas HJ, Kisliuk RL, Gaumont Y.. (1979) Phosphonate analogue of 2'-deoxy-5-fluorouridylic acid., 22 (1): [PMID:423172] [10.1021/jm00187a024] |
Source
Source(1):