ID: ALA2092759
Max Phase: Preclinical
Molecular Formula: C10H11N7O5
Molecular Weight: 309.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=Nc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H11N7O5/c11-16-15-10-14-4-7(12-2-13-8(4)21)17(10)9-6(20)5(19)3(1-18)22-9/h2-3,5-6,9,18-20H,1H2,(H,12,13,21)/t3-,5-,6+,9-/m1/s1
Standard InChI Key: NLNBAECVVCECKY-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: 309.24 | Molecular Weight (Monoisotopic): 309.0822 | AlogP: -0.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 182.51 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -11.63 | CX Basic pKa: 0.03 | CX LogP: -0.46 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.32 | Np Likeness Score: 0.83 |
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):