| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3088241
Max Phase: Preclinical
Molecular Formula: C19H9F3O4S
Molecular Weight: 390.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc(SC(F)(F)F)cc1
Standard InChI: InChI=1S/C19H9F3O4S/c20-19(21,22)27-11-6-4-10(5-7-11)17(23)25-14-8-9-15-16-12(14)2-1-3-13(16)18(24)26-15/h1-9H
Standard InChI Key: OUJUEVPFGUMPAH-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
Associated Targets(non-human)
Thymidylate synthase 501 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Thymidylate synthase 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 390.34 | Molecular Weight (Monoisotopic): 390.0174 | AlogP: 5.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: -0.37 |
References
| 1. Ferrari S, Calò S, Leone R, Luciani R, Costantino L, Sammak S, Di Pisa F, Pozzi C, Mangani S, Costi MP.. (2013) 2'-Deoxyuridine 5'-monophosphate substrate displacement in thymidylate synthase through 6-hydroxy-2H-naphtho[1,8-bc]furan-2-one derivatives., 56 (22): [PMID:24147825] [10.1021/jm4014086] |
Source
Source(1):