| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3250416
Max Phase: Preclinical
Molecular Formula: C9H12FN3O5
Molecular Weight: 261.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(=O)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C9H12FN3O5/c10-3-1-13(9(11)12-7(3)17)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
Standard InChI Key: UOFXJWFSNCAXQS-UAKXSSHOSA-N
Associated Targets(non-human)
CCRF S-180 1031 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: 261.21 | Molecular Weight (Monoisotopic): 261.0761 | AlogP: -2.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 130.83 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 3.39 | CX LogP: -2.45 | CX LogD: -2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: 0.83 |
References
| 1. Cook AF.. (1977) Fluorinated Pyrimidine nucleosides. 1. Synthesis of a nitrogen analogue of the antitumor agent 2,2'-anhydro-1-beta-D-arabinofuranosyl-5-fluorocytosine hydrochloride., 20 (3): [PMID:66315] [10.1021/jm00213a006] |
Source
Source(1):