| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA374320
Max Phase: Preclinical
Molecular Formula: C24H29N5O5
Molecular Weight: 467.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(C#Cc2nc(NOC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
Standard InChI: InChI=1S/C24H29N5O5/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-18-26-22(28-33-2)19-23(27-18)29(14-25-19)24-21(32)20(31)17(13-30)34-24/h7-10,14,17,20-21,24,30-32H,3-6,13H2,1-2H3,(H,26,27,28)/t17-,20-,21-,24-/m1/s1
Standard InChI Key: SQMZMNPGRAKQJD-FGSUIDRYSA-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: 467.53 | Molecular Weight (Monoisotopic): 467.2169 | AlogP: 1.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 134.78 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 1.40 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: 0.50 |
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):