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6-Cyclopropyl-9-(beta-D-ribofuranosyl)purine
ID: ALA1928898
Chembl Id: CHEMBL1928898
PubChem CID: 57393699
Max Phase: Preclinical
Molecular Formula: C13H16N4O4
Molecular Weight: 292.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(C4CC4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H16N4O4/c18-3-7-10(19)11(20)13(21-7)17-5-16-9-8(6-1-2-6)14-4-15-12(9)17/h4-7,10-11,13,18-20H,1-3H2/t7-,10-,11-,13-/m1/s1
Standard InChI Key: LYNSIGFGKFVYQN-GDECHXLSSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 292.30 | Molecular Weight (Monoisotopic): 292.1172 | AlogP: -0.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 2.56 | CX LogP: -0.95 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: 1.00 |
References
| 1. Hassan AE, Abou-Elkhair RA, Riordan JM, Allan PW, Parker WB, Khare R, Waud WR, Montgomery JA, Secrist JA.. (2012) Synthesis and evaluation of the substrate activity of C-6 substituted purine ribosides with E. coli purine nucleoside phosphorylase: palladium mediated cross-coupling of organozinc halides with 6-chloropurine nucleosides., 47 [PMID:22112758] [10.1016/j.ejmech.2011.10.039] |
