| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209152
Max Phase: Preclinical
Molecular Formula: C21H27ClN4O3
Molecular Weight: 418.93
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2c(nc(-c3ccc(OCCCCl)cc3)n2C)n(CCC)c1=O
Standard InChI: InChI=1S/C21H27ClN4O3/c1-4-12-25-19-17(20(27)26(13-5-2)21(25)28)24(3)18(23-19)15-7-9-16(10-8-15)29-14-6-11-22/h7-10H,4-6,11-14H2,1-3H3
Standard InChI Key: DEDVMAROBAPHIL-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 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: | 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 |
|---|
Properties
| Molecular Weight: 418.93 | Molecular Weight (Monoisotopic): 418.1772 | AlogP: 3.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.21 |
References
| 1. 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):