ID: ALA604022
Max Phase: Preclinical
Molecular Formula: C10H12N4O5S
Molecular Weight: 300.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(n2c(S)nc3c(O)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9?/m1/s1
Standard InChI Key: NSOSGFJJXFKRDG-LZGMGDPASA-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: 300.30 | Molecular Weight (Monoisotopic): 300.0528 | AlogP: -1.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 133.75 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.52 | CX Basic pKa: 0.33 | CX LogP: -0.79 | CX LogD: -1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: 0.63 |
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):