| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3250415
Max Phase: Preclinical
Molecular Formula: C9H14ClFN4O4
Molecular Weight: 261.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F.[Cl-]
Standard InChI: InChI=1S/C9H13FN4O4.ClH/c10-3-1-14(9(12)13-7(3)11)8-6(17)5(16)4(2-15)18-8;/h1,4-6,8,15-17H,2H2,(H3,11,12,13);1H/t4-,5-,6-,8-;/m1./s1
Standard InChI Key: PGRSGAJVJHQKMY-HCXTZZCQSA-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: 261.23 | Molecular Weight (Monoisotopic): 261.0994 | AlogP: -2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 138.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.72 | CX Basic pKa: | CX LogP: -6.41 | CX LogD: -6.41 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.36 | Np Likeness Score: 0.80 |
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):