ID: ALA609086
Chembl Id: CHEMBL609086
PubChem CID: 46877117
Max Phase: Preclinical
Molecular Formula: C16H18N6O4
Molecular Weight: 358.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1
Standard InChI: InChI=1S/C16H18N6O4/c17-8-2-1-3-9(4-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5,17H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1
Standard InChI Key: PFBVXUVRAODVCI-AARXTDBFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 358.36 | Molecular Weight (Monoisotopic): 358.1390 | AlogP: -0.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 151.57 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.46 | CX LogP: -0.65 | CX LogD: -0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.37 |
| 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] |
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