| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583860
Max Phase: Preclinical
Molecular Formula: C26H30N6O4S
Molecular Weight: 522.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(C(C)c5ccccc5)CC4)cc3)[nH]c2c1=O
Standard InChI: InChI=1S/C26H30N6O4S/c1-3-13-32-25(33)22-24(29-26(32)34)28-23(27-22)20-9-11-21(12-10-20)37(35,36)31-16-14-30(15-17-31)18(2)19-7-5-4-6-8-19/h4-12,18H,3,13-17H2,1-2H3,(H,27,28)(H,29,34)
Standard InChI Key: PJUOZIJFRRQDGS-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2b receptor 7672 Activities
Adenosine A2a receptor 16305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine A1 receptor 17603 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine A3 receptor 15931 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: Unknown | 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 |
|---|
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: 522.63 | Molecular Weight (Monoisotopic): 522.2049 | AlogP: 2.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.16 | CX Basic pKa: 6.28 | CX LogP: 3.71 | CX LogD: 3.59 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -1.44 |
References
| 1. Jiang J, Seel CJ, Temirak A, Namasivayam V, Arridu A, Schabikowski J, Baqi Y, Hinz S, Hockemeyer J, Müller CE.. (2019) A2B Adenosine Receptor Antagonists with Picomolar Potency., 62 (8): [PMID:30835463] [10.1021/acs.jmedchem.9b00071] |
Source
Source(1):