| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2368647
Max Phase: Preclinical
Molecular Formula: C9H12FN3O4
Molecular Weight: 245.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
Standard InChI: InChI=1S/C9H12FN3O4/c10-4-3-13(9(16)12-8(4)15)7-1-5(14)6(2-11)17-7/h3,5-7,14H,1-2,11H2,(H,12,15,16)/t5-,6+,7+/m0/s1
Standard InChI Key: IRPKWPHSYPBPPI-RRKCRQDMSA-N
Associated Targets(Human)
C170 (10 Activities)
Associated Targets(non-human)
Human alphaherpesvirus 1 (11089 Activities)
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Vero (26788 Activities)
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CCRF S-180 (1031 Activities)
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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: 245.21 | Molecular Weight (Monoisotopic): 245.0812 | AlogP: -1.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.34 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.04 | CX Basic pKa: 9.14 | CX LogP: -2.66 | CX LogD: -3.14 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: 0.40 |
References
| 1. Henn TF, Garnett MC, Chhabra SR, Bycroft BW, Baldwin RW.. (1993) Synthesis of 2'-deoxyuridine and 5-fluoro-2'-deoxyuridine derivatives and evaluation in antibody targeting studies., 36 (11): [PMID:8496926] [10.1021/jm00063a007] |
| 2. Lin TS, Prusoff WH.. (1978) A novel synthesis and biological activity of several 5-halo-5'-amino analogues of deoxyribopyrimidine nucleosides., 21 (1): [PMID:563459] [10.1021/jm00199a019] |
Source
Source(1):