| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368804
Max Phase: Preclinical
Molecular Formula: C10H11FN2O6
Molecular Weight: 274.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H11FN2O6/c11-6-7(16)5(3-15)19-9(6)13-1-4(2-14)8(17)12-10(13)18/h1-2,5-7,9,15-16H,3H2,(H,12,17,18)/t5-,6+,7-,9-/m1/s1
Standard InChI Key: HFCJFGBQJDHOTD-JVZYCSMKSA-N
Associated Targets(non-human)
Thymidylate synthase 842 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: 274.20 | Molecular Weight (Monoisotopic): 274.0601 | AlogP: -2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 121.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: | CX LogP: -2.10 | CX LogD: -2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: 0.78 |
References
| 1. Matulic-Adamic J, Takahashi K, Chou TC, Gadler H, Price RW, Reddy AR, Kalman TI, Watanabe KA.. (1988) Nucleosides. 150. Synthesis and some biological properties of 5-monofluoromethyl, 5-difluoromethyl, and 5-trifluoromethyl derivatives of 2'-deoxyuridine and 2'-deoxy-2'-fluoro-beta-D-arabinofuranosyluracil., 31 (8): [PMID:2840503] [10.1021/jm00403a026] |
Source
Source(1):