| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA300589
Max Phase: Preclinical
Molecular Formula: C8H11N3O4
Molecular Weight: 213.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccn([C@@H]2CO[C@@H](CO)O2)c(=O)n1
Standard InChI: InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
Standard InChI Key: RXRGZNYSEHTMHC-NKWVEPMBSA-N
Associated Targets(non-human)
Vero 26788 Activities
Molecule Features
| Natural Product: Yes | 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: 213.19 | Molecular Weight (Monoisotopic): 213.0750 | AlogP: -1.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: | CX LogP: -1.32 | CX LogD: -1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: 1.01 |
References
| 1. Kim HO, Ahn SK, Alves AJ, Beach JW, Jeong LS, Choi BG, Van Roey P, Schinazi RF, Chu CK.. (1992) Asymmetric synthesis of 1,3-dioxolane-pyrimidine nucleosides and their anti-HIV activity., 35 (11): [PMID:1597854] [10.1021/jm00089a007] |
| 2. Lee M, Chu CK, Balakrishna Pai S, Zhu Y, Cheng Y, Chun MW, Chung WK. (1995) Dioxolane cytosine nucleosides as anti-hepatitis B agents, 5 (17): [10.1016/0960-894X(95)00343-R] |
Source
Source(1):