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ID: ALA3754167
Max Phase: Preclinical
Molecular Formula: C21H20N4O3
Molecular Weight: 376.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1
Standard InChI: InChI=1S/C21H20N4O3/c22-20-23-18(15-5-2-1-3-6-15)14-19(24-20)16-7-4-8-17(13-16)28-21(26)25-9-11-27-12-10-25/h1-8,13-14H,9-12H2,(H2,22,23,24)
Standard InChI Key: VIBAFZDZRHJJRN-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A1 receptor 17603 Activities
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Associated Targets(non-human)
Adenosine A2a receptor 3360 Activities
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Adenosine A1 receptor 6163 Activities
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Rattus norvegicus 775804 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: 376.42 | Molecular Weight (Monoisotopic): 376.1535 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.83 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -1.16 |
References
| 1. Robinson SJ, Petzer JP, Rousseau AL, Terre'Blanche G, Petzer A, Lourens AC.. (2016) Carbamate substituted 2-amino-4,6-diphenylpyrimidines as adenosine receptor antagonists., 26 (3): [PMID:26776359] [10.1016/j.bmcl.2016.01.004] |
| 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):