ID: ALA2094097
Max Phase: Preclinical
Molecular Formula: C10H12BrN5O4
Molecular Weight: 346.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6+,9-/m1/s1
Standard InChI Key: VJUPMOPLUQHMLE-FJFJXFQQSA-N
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: 346.14 | Molecular Weight (Monoisotopic): 345.0073 | AlogP: -1.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 139.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 2.88 | CX LogP: -1.03 | CX LogD: -1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 0.86 |
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):