ID: ALA2093970
Max Phase: Preclinical
Molecular Formula: C10H11BrN4O5
Molecular Weight: 347.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](n2c(Br)nc3c(O)ncnc32)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H11BrN4O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,19)/t3-,5-,6+,9-/m1/s1
Standard InChI Key: XCAXTILLADBPII-FJFJXFQQSA-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: 347.13 | Molecular Weight (Monoisotopic): 345.9913 | AlogP: -1.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 133.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: | CX LogP: -0.50 | CX LogD: -0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 0.84 |
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):