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ID: ALA4082842
Max Phase: Preclinical
Molecular Formula: C23H16N4OS
Molecular Weight: 396.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1cccs1
Standard InChI: InChI=1S/C23H16N4OS/c28-23(20-12-7-13-29-20)26-21-22-25-19(17-10-5-2-6-11-17)15-27(22)14-18(24-21)16-8-3-1-4-9-16/h1-15H,(H,24,26,28)
Standard InChI Key: NGCYWJLJMSTZKR-UHFFFAOYSA-N
Associated Targets(Human)
Transmembrane domain-containing protein TMIGD3 200 Activities
Adenosine A1 receptor 17603 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A2b receptor 7672 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: 396.48 | Molecular Weight (Monoisotopic): 396.1045 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.07 | CX Basic pKa: 1.97 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.60 |
References
| 1. Poli D, Falsini M, Varano F, Betti M, Varani K, Vincenzi F, Pugliese AM, Pedata F, Dal Ben D, Thomas A, Palchetti I, Bettazzi F, Catarzi D, Colotta V.. (2017) Imidazo[1,2-a]pyrazin-8-amine core for the design of new adenosine receptor antagonists: Structural exploration to target the A3 and A2A subtypes., 125 [PMID:27721147] [10.1016/j.ejmech.2016.09.076] |
Source
Source(1):