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ID: ALA3753390
Max Phase: Preclinical
Molecular Formula: C22H23N5O2
Molecular Weight: 389.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1
Standard InChI: InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
Standard InChI Key: MBMNYBUCPCOZEE-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: 389.46 | Molecular Weight (Monoisotopic): 389.1852 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.58 | 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: 6.84 | CX LogP: 3.53 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.02 |
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):