| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA219888
Max Phase: Preclinical
Molecular Formula: C16H21N5O6
Molecular Weight: 379.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CONc1nc(C#CCC(C)O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H21N5O6/c1-8(23)4-3-5-10-18-14(20-26-2)11-15(19-10)21(7-17-11)16-13(25)12(24)9(6-22)27-16/h7-9,12-13,16,22-25H,4,6H2,1-2H3,(H,18,19,20)/t8?,9-,12-,13-,16-/m1/s1
Standard InChI Key: MVQXWIPZMVHVNF-WTBWQYLWSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2a receptor 16305 Activities
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Adenosine A3 receptor 15931 Activities
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Adenosine receptors; A1 & A3 1051 Activities
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Adenosine receptors; A2a & A3 373 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 379.37 | Molecular Weight (Monoisotopic): 379.1492 | AlogP: -1.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 155.01 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.37 | CX Basic pKa: 1.94 | CX LogP: -0.75 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 1.05 |
References
| 1. Volpini R, Dal Ben D, Lambertucci C, Taffi S, Vittori S, Klotz KN, Cristalli G.. (2007) N6-methoxy-2-alkynyladenosine derivatives as highly potent and selective ligands at the human A3 adenosine receptor., 50 (6): [PMID:17309246] [10.1021/jm060963u] |
Source
Source(1):