| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3250419
Max Phase: Preclinical
Molecular Formula: C9H10FN3O4
Molecular Weight: 243.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N2
Standard InChI: InChI=1S/C9H10FN3O4/c10-3-1-13-8-5(6(15)4(2-14)17-8)11-9(13)12-7(3)16/h1,4-6,8,14-15H,2H2,(H,11,12,16)/t4-,5+,6-,8-/m1/s1
Standard InChI Key: IQEKFZYXCDXFSC-BYPJNBLXSA-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: 243.19 | Molecular Weight (Monoisotopic): 243.0655 | AlogP: -1.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 96.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 3.45 | CX LogP: -1.65 | CX LogD: -1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 0.49 |
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):