| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2435538
Max Phase: Preclinical
Molecular Formula: C21H15NO2S
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1cccs1
Standard InChI: InChI=1S/C21H15NO2S/c23-20(21(24)19-11-6-12-25-19)17-14-22(13-15-7-2-1-3-8-15)18-10-5-4-9-16(17)18/h1-12,14H,13H2
Standard InChI Key: QOBRGTDQFMFYEQ-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A1 receptor 17603 Activities
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Adenosine A3 receptor 15931 Activities
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Associated Targets(non-human)
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 345.42 | Molecular Weight (Monoisotopic): 345.0823 | AlogP: 4.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.07 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.38 | Np Likeness Score: -1.35 |
References
| 1. Taliani S, Trincavelli ML, Cosimelli B, Laneri S, Severi E, Barresi E, Pugliesi I, Daniele S, Giacomelli C, Greco G, Novellino E, Martini C, Da Settimo F.. (2013) Modulation of A2B adenosine receptor by 1-Benzyl-3-ketoindole derivatives., 69 [PMID:24077183] [10.1016/j.ejmech.2013.09.001] |
Source
Source(1):