ID: ALA605482
Max Phase: Preclinical
Molecular Formula: C17H18N4O7
Molecular Weight: 390.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)c2nc(OCc3ccccc3)n(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
Standard InChI: InChI=1S/C17H18N4O7/c22-6-9-11(23)12(24)15(28-9)21-13-10(14(25)20-16(26)19-13)18-17(21)27-7-8-4-2-1-3-5-8/h1-5,9,11-12,15,22-24H,6-7H2,(H2,19,20,25,26)/t9-,11-,12-,15?/m1/s1
Standard InChI Key: VEPFANMEAWRAIX-FJFSNTMWSA-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: 390.35 | Molecular Weight (Monoisotopic): 390.1175 | AlogP: -1.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 162.69 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.02 | CX Basic pKa: | CX LogP: 0.44 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: 0.39 |
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):