ID: ALA609650
Chembl Id: CHEMBL609650
PubChem CID: 46877050
Max Phase: Preclinical
Molecular Formula: C16H17N5O5
Molecular Weight: 359.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1OC(n2cnc3c(Nc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H17N5O5/c22-5-10-12(24)13(25)16(26-10)21-7-19-11-14(17-6-18-15(11)21)20-8-2-1-3-9(23)4-8/h1-4,6-7,10,12-13,16,22-25H,5H2,(H,17,18,20)/t10-,12-,13-,16?/m1/s1
Standard InChI Key: DSKWJMPYHQTWFI-AARXTDBFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 359.34 | Molecular Weight (Monoisotopic): 359.1230 | AlogP: -0.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.78 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 3.25 | CX LogP: -0.13 | CX LogD: -0.13 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: 0.58 |
| 1. Kwatra MM, Leung E, Hosey MM, Green RD.. (1987) N6-phenyladenosines: pronounced effect of phenyl substituents on affinity for A2 adenosine receptors., 30 (5): [PMID:3572985] [10.1021/jm00388a039] |
Source(1):
