| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2322923
Max Phase: Preclinical
Molecular Formula: C19H15N5O
Molecular Weight: 329.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(NC(=O)c2ccccc2)c2nn(-c3ccccc3)cc2n1
Standard InChI: InChI=1S/C19H15N5O/c1-13-20-16-12-24(15-10-6-3-7-11-15)23-17(16)18(21-13)22-19(25)14-8-4-2-5-9-14/h2-12H,1H3,(H,20,21,22,25)
Standard InChI Key: FABCEMYYUZWPKX-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2b receptor 7672 Activities
Adenosine A3 receptor 15931 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A1 receptor 17603 Activities
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Associated Targets(non-human)
Adenosine A3 receptor 846 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 329.36 | Molecular Weight (Monoisotopic): 329.1277 | AlogP: 3.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.69 |
References
| 1. Squarcialupi L, Colotta V, Catarzi D, Varano F, Filacchioni G, Varani K, Corciulo C, Vincenzi F, Borea PA, Ghelardini C, Di Cesare Mannelli L, Ciancetta A, Moro S.. (2013) 2-Arylpyrazolo[4,3-d]pyrimidin-7-amino derivatives as new potent and selective human A3 adenosine receptor antagonists. Molecular modeling studies and pharmacological evaluation., 56 (6): [PMID:23427825] [10.1021/jm400068e] |
| 2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V.. (2022) Adenosine receptor antagonists: Recent advances and therapeutic perspective., 227 [PMID:34695776] [10.1016/j.ejmech.2021.113907] |
Source
Source(1):