| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA223740
Max Phase: Preclinical
Molecular Formula: C20H20N6O6
Molecular Weight: 440.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CONc1nc(C#Cc2ccc(C(N)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H20N6O6/c1-31-25-18-14-19(26(9-22-14)20-16(29)15(28)12(8-27)32-20)24-13(23-18)7-4-10-2-5-11(6-3-10)17(21)30/h2-3,5-6,9,12,15-16,20,27-29H,8H2,1H3,(H2,21,30)(H,23,24,25)/t12-,15-,16-,20-/m1/s1
Standard InChI Key: FTCVSTIHSVFDEB-VXHCAWKWSA-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: 440.42 | Molecular Weight (Monoisotopic): 440.1444 | AlogP: -1.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 177.87 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 1.40 | CX LogP: -0.24 | CX LogD: -0.24 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 0.25 |
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):