| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA36702
Max Phase: Preclinical
Molecular Formula: C17H19ClN4O3
Molecular Weight: 362.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2nc(-c3ccc(O)c(Cl)c3)[nH]c2n(CCC)c1=O
Standard InChI: InChI=1S/C17H19ClN4O3/c1-3-7-21-15-13(16(24)22(8-4-2)17(21)25)19-14(20-15)10-5-6-12(23)11(18)9-10/h5-6,9,23H,3-4,7-8H2,1-2H3,(H,19,20)
Standard InChI Key: XHOSKHTUCUYCEV-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
Adenosine A2 receptor 1828 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine receptors; A1 & A2 886 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 |
|---|
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: 362.82 | Molecular Weight (Monoisotopic): 362.1146 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.37 | CX Basic pKa: 1.75 | CX LogP: 3.28 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.84 |
References
| 1. Daly JW, Padgett WL, Shamim MT.. (1986) Analogues of 1,3-dipropyl-8-phenylxanthine: enhancement of selectivity at A1-adenosine receptors by aryl substituents., 29 (8): [PMID:3016270] [10.1021/jm00158a034] |
Source
Source(1):