ID: ALA605059
Max Phase: Preclinical
Molecular Formula: C10H11BrN4O6
Molecular Weight: 363.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)c2nc(Br)n(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
Standard InChI: InChI=1S/C10H11BrN4O6/c11-9-12-3-6(13-10(20)14-7(3)19)15(9)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,13,14,19,20)/t2-,4-,5-,8?/m1/s1
Standard InChI Key: YLAPSBFYSPSPLA-BKKZJBRMSA-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: 363.12 | Molecular Weight (Monoisotopic): 361.9862 | AlogP: -2.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 153.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.97 | CX Basic pKa: | CX LogP: -0.74 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: 0.70 |
References
| 1. Lin TS, Cheng JC, Ishiguro K, Sartorelli AC.. (1985) Purine and 8-substituted purine arabinofuranosyl and ribofuranosyl nucleoside derivatives as potential inducers of the differentiation of the Friend erythroleukemia., 28 (10): [PMID:3862866] [10.1021/jm00148a018] |
Source
Source(1):