ID: ALA2368600
Max Phase: Preclinical
Molecular Formula: C10H11N7O4
Molecular Weight: 293.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21
Standard InChI: InChI=1S/C10H11N7O4/c11-16-15-5-7(19)4(1-18)21-10(5)17-3-14-6-8(17)12-2-13-9(6)20/h2-5,7,10,18-19H,1H2,(H,12,13,20)/t4-,5+,7-,10-/m1/s1
Standard InChI Key: XVJKHWMRWQMWOZ-GQTRHBFLSA-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: 293.24 | Molecular Weight (Monoisotopic): 293.0873 | AlogP: -0.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 162.28 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.39 | CX Basic pKa: 0.63 | CX LogP: -0.75 | CX LogD: -0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: 1.00 |
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):