| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2373406
Max Phase: Preclinical
Molecular Formula: C19H28N4O2
Molecular Weight: 344.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2nc(C[C@H]3CC4CCC3C4)[nH]c2n(CCC)c1=O
Standard InChI: InChI=1S/C19H28N4O2/c1-3-7-22-17-16(18(24)23(8-4-2)19(22)25)20-15(21-17)11-14-10-12-5-6-13(14)9-12/h12-14H,3-11H2,1-2H3,(H,20,21)/t12?,13?,14-/m1/s1
Standard InChI Key: HQRJBFICGQWZHQ-JXQTWKCFSA-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: 344.46 | Molecular Weight (Monoisotopic): 344.2212 | AlogP: 2.69 | #Rotatable Bonds: 6 |
| 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: 8.69 | CX Basic pKa: 2.73 | CX LogP: 3.04 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.51 |
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] |
Source
Source(1):