| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3250417
Max Phase: Preclinical
Molecular Formula: C9H10FIN2O5
Molecular Weight: 372.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O)cc1F
Standard InChI: InChI=1S/C9H10FIN2O5/c10-3-2-13(9(17)12-7(3)16)8-6(15)5(14)4(1-11)18-8/h2,4-6,8,14-15H,1H2,(H,12,16,17)/t4-,5-,6-,8-/m1/s1
Standard InChI Key: KTXQKYNSEWRSDM-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: 372.09 | Molecular Weight (Monoisotopic): 371.9618 | AlogP: -1.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.12 | CX Basic pKa: | CX LogP: -0.40 | CX LogD: -0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: 0.58 |
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):