| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1791025
Max Phase: Preclinical
Molecular Formula: C10H12F3N3O4
Molecular Weight: 295.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C10H12F3N3O4/c11-10(12,13)4-2-16(9(19)15-8(4)18)7-1-5(14)6(3-17)20-7/h2,5-7,17H,1,3,14H2,(H,15,18,19)/t5-,6+,7+/m0/s1
Standard InChI Key: XMGRPHZCXLUGMR-RRKCRQDMSA-N
Associated Targets(non-human)
Moloney murine leukemia virus 54 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: 295.22 | Molecular Weight (Monoisotopic): 295.0780 | AlogP: -0.84 | #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: 8.35 | CX Basic pKa: 9.03 | CX LogP: -1.70 | CX LogD: -2.37 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: 0.32 |
References
| 1. Lin TS, Chen MS, McLaren C, Gao YS, Ghazzouli I, Prusoff WH.. (1987) Synthesis and antiviral activity of various 3'-azido, 3'-amino, 2',3'-unsaturated, and 2',3'-dideoxy analogues of pyrimidine deoxyribonucleosides against retroviruses., 30 (2): [PMID:3643284] [10.1021/jm00385a033] |
Source
Source(1):