ID: ALA604857
Max Phase: Preclinical
Molecular Formula: C10H12N4O7
Molecular Weight: 300.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)c2nc(O)n(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
Standard InChI: InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8?/m1/s1
Standard InChI Key: XRFDFDQNRIGZOW-BKKZJBRMSA-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: 300.23 | Molecular Weight (Monoisotopic): 300.0706 | AlogP: -3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 173.69 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.02 | CX Basic pKa: | CX LogP: -1.43 | CX LogD: -1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: 0.74 |
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):