| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1790157
Max Phase: Preclinical
Molecular Formula: C10H14N2O5
Molecular Weight: 242.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO)C[C@@H]2O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-8(5)15)9-7(14)2-6(4-13)17-9/h3,6-7,9,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7-,9+/m0/s1
Standard InChI Key: UYUWZFRYAAHPDN-ACLDMZEESA-N
Associated Targets(Human)
ATH-8 cell line 300 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: 242.23 | Molecular Weight (Monoisotopic): 242.0903 | AlogP: -1.51 | #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: 9.96 | CX Basic pKa: | CX LogP: -1.33 | CX LogD: -1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 1.29 |
References
| 1. Webb TR, Mitsuya H, Broder S.. (1988) 1-(2,3-Anhydro-beta-D-lyxofuranosyl)cytosine derivatives as potential inhibitors of the human immunodeficiency virus., 31 (7): [PMID:2455053] [10.1021/jm00402a038] |
Source
Source(1):