| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5187501
Max Phase: Preclinical
Molecular Formula: C16H15N5O3
Molecular Weight: 325.33
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2nc(C#N)cc3cn[nH]c23)cc(OC)c1OC
Standard InChI: InChI=1S/C16H15N5O3/c1-22-12-5-10(6-13(23-2)15(12)24-3)19-16-14-9(8-18-21-14)4-11(7-17)20-16/h4-6,8H,1-3H3,(H,18,21)(H,19,20)
Standard InChI Key: BKEVNHGVRXQWRJ-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A3 receptor 15931 Activities
Adenosine A1 receptor 17603 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A2b receptor 7672 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 325.33 | Molecular Weight (Monoisotopic): 325.1175 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.25 | CX Basic pKa: 1.35 | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.10 |
References
| 1. Stampelou M, Suchankova A, Tzortzini E, Dhingra L, Barkan K, Lougiakis N, Marakos P, Pouli N, Ladds G, Kolocouris A.. (2022) Dual A1/A3 Adenosine Receptor Antagonists: Binding Kinetics and Structure-Activity Relationship Studies Using Mutagenesis and Alchemical Binding Free Energy Calculations., 65 (19.0): [PMID:36173355] [10.1021/acs.jmedchem.2c01123] |
Source
Source(1):