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ID: ALA2322898
Max Phase: Preclinical
Molecular Formula: C25H19N5O
Molecular Weight: 405.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
Standard InChI: InChI=1S/C25H19N5O/c31-22(16-18-10-4-1-5-11-18)27-25-23-21(17-30(29-23)20-14-8-3-9-15-20)26-24(28-25)19-12-6-2-7-13-19/h1-15,17H,16H2,(H,26,27,28,31)
Standard InChI Key: REBYUGZHCQXTSQ-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: 405.46 | Molecular Weight (Monoisotopic): 405.1590 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| 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: 10.12 | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.58 |
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):