| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA106548
Max Phase: Preclinical
Molecular Formula: C20H32N4O2
Molecular Weight: 360.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2nc(C3C(C)(C)CCC3(C)C)[nH]c2n(CCC)c1=O
Standard InChI: InChI=1S/C20H32N4O2/c1-7-11-23-16-13(17(25)24(12-8-2)18(23)26)21-15(22-16)14-19(3,4)9-10-20(14,5)6/h14H,7-12H2,1-6H3,(H,21,22)
Standard InChI Key: VUZQFNOFRAEGLN-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A1 receptor 540 Activities
Adenosine A2 receptor 1828 Activities
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Rattus norvegicus 775804 Activities
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Adenosine receptors; A1 & A2 886 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: 360.50 | Molecular Weight (Monoisotopic): 360.2525 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 2.52 | CX LogP: 3.92 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: -0.09 |
References
| 1. Suzuki F, Shimada J, Mizumoto H, Karasawa A, Kubo K, Nonaka H, Ishii A, Kawakita T.. (1992) Adenosine A1 antagonists. 2. Structure-activity relationships on diuretic activities and protective effects against acute renal failure., 35 (16): [PMID:1501234] [10.1021/jm00094a022] |
| 2. Shimada J, Suzuki F, Nonaka H, Ishii A.. (1992) 8-Polycycloalkyl-1,3-dipropylxanthines as potent and selective antagonists for A1-adenosine receptors., 35 (5): [PMID:1548682] [10.1021/jm00083a018] |
| 3. Talele TT. (2020) Opportunities for Tapping into Three-Dimensional Chemical Space through a Quaternary Carbon., 63 (22): [PMID:32805118] [10.1021/acs.jmedchem.0c00829] |
Source
Source(1):