ID: ALA2114995
Max Phase: Preclinical
Molecular Formula: C8H10BrN3O4
Molecular Weight: 292.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(=O)n([C@@H]2CO[C@@H](CO)O2)cc1Br
Standard InChI: InChI=1S/C8H10BrN3O4/c9-4-1-12(8(14)11-7(4)10)5-3-15-6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
Standard InChI Key: YSEUJPGXPHRMRF-NTSWFWBYSA-N
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: 292.09 | Molecular Weight (Monoisotopic): 290.9855 | AlogP: -0.55 | #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: -0.49 | CX LogD: -0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: 0.55 |
References
| 1. 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):