| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA253954
Max Phase: Preclinical
Molecular Formula: C9H11F2N2O8P
Molecular Weight: 344.16
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]2F)cc1F
Standard InChI: InChI=1S/C9H11F2N2O8P/c10-3-1-13(9(16)12-7(3)15)8-5(11)6(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14H,2H2,(H,12,15,16)(H2,17,18,19)/t4-,5+,6-,8-/m1/s1
Standard InChI Key: FEEBOLVDMGNROC-BYPJNBLXSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
Associated Targets(non-human)
Lacticaseibacillus casei 578 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 |
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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: 344.16 | Molecular Weight (Monoisotopic): 344.0221 | AlogP: -1.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 151.08 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.22 | CX Basic pKa: | CX LogP: -1.45 | CX LogD: -5.05 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: 0.68 |
References
| 1. Coderre JA, Santi DV, Matsuda A, Watanabe KA, Fox JJ.. (1983) Mechanism of action of 2',5-difluoro-1-arabinosyluracil., 26 (8): [PMID:6876083] [10.1021/jm00362a012] |
| 2. Jarmuła A, Dowierciał A, Rode W.. (2008) A molecular modeling study of the interaction of 2'-fluoro-substituted analogues of dUMP/FdUMP with thymidylate synthase., 18 (8): [PMID:18362071] [10.1016/j.bmcl.2008.03.016] |
Source
Source(1):