| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA39770
Max Phase: Preclinical
Molecular Formula: C19H25N5O2
Molecular Weight: 355.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2nc(-c3ccc(N(C)C)cc3)[nH]c2n(CCC)c1=O
Standard InChI: InChI=1S/C19H25N5O2/c1-5-11-23-17-15(18(25)24(12-6-2)19(23)26)20-16(21-17)13-7-9-14(10-8-13)22(3)4/h7-10H,5-6,11-12H2,1-4H3,(H,20,21)
Standard InChI Key: RBGRULNDEDUAGX-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 |
|---|
Properties
| Molecular Weight: 355.44 | Molecular Weight (Monoisotopic): 355.2008 | AlogP: 2.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 4.25 | CX LogP: 3.08 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -1.12 |
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):