| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2322907
Max Phase: Preclinical
Molecular Formula: C25H19N5O2
Molecular Weight: 421.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2cc3nc(-c4ccccc4)nc(NC(=O)c4ccccc4)c3n2)cc1
Standard InChI: InChI=1S/C25H19N5O2/c1-32-20-14-12-19(13-15-20)30-16-21-22(29-30)24(28-25(31)18-10-6-3-7-11-18)27-23(26-21)17-8-4-2-5-9-17/h2-16H,1H3,(H,26,27,28,31)
Standard InChI Key: SLBHWADPYWJYRK-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
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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: 421.46 | Molecular Weight (Monoisotopic): 421.1539 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.51 |
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] |
Source
Source(1):