| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA385770
Max Phase: Preclinical
Molecular Formula: C21H21N5O6
Molecular Weight: 439.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CONc1nc(C#Cc2ccc(C(C)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H21N5O6/c1-11(28)13-6-3-12(4-7-13)5-8-15-23-19(25-31-2)16-20(24-15)26(10-22-16)21-18(30)17(29)14(9-27)32-21/h3-4,6-7,10,14,17-18,21,27,29-30H,9H2,1-2H3,(H,23,24,25)/t14-,17-,18-,21-/m1/s1
Standard InChI Key: MPFGTODTMYCUJG-HAXDFEGKSA-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: 439.43 | Molecular Weight (Monoisotopic): 439.1492 | AlogP: 0.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 151.85 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 1.40 | CX LogP: 0.46 | CX LogD: 0.46 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 0.36 |
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):