| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368593
Max Phase: Preclinical
Molecular Formula: C10H14N2O5
Molecular Weight: 242.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C10H14N2O5/c1-5-6(4-13)17-9(8(5)15)12-3-2-7(14)11-10(12)16/h2-3,5-6,8-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,6-,8+,9-/m1/s1
Standard InChI Key: ROXGEZDIYLPSSX-MTSNSDSCSA-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: -1.58 | #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: 9.70 | CX Basic pKa: | CX LogP: -1.25 | CX LogD: -1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 1.56 |
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):