| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3407776
Max Phase: Preclinical
Molecular Formula: C19H20N8O3
Molecular Weight: 408.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cc[nH]n4)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C19H20N8O3/c1-20-16-12-17(25-11(24-16)4-3-9-5-6-23-26-9)27(8-22-12)13-10-7-19(10,18(30)21-2)15(29)14(13)28/h5-6,8,10,13-15,28-29H,7H2,1-2H3,(H,21,30)(H,23,26)(H,20,24,25)/t10-,13-,14+,15+,19+/m1/s1
Standard InChI Key: GPDSFKFBRYBOOH-DRYZDSLUSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2a receptor 16305 Activities
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Adenosine A3 receptor 15931 Activities
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Associated Targets(non-human)
Adenosine A3 receptor 257 Activities
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Mus musculus 284745 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: 408.42 | Molecular Weight (Monoisotopic): 408.1658 | AlogP: -0.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 153.87 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 3.37 | CX LogP: -0.34 | CX LogD: -0.34 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -0.04 |
References
| 1. Tosh DK, Finley A, Paoletta S, Moss SM, Gao ZG, Gizewski ET, Auchampach JA, Salvemini D, Jacobson KA.. (2014) In vivo phenotypic screening for treating chronic neuropathic pain: modification of C2-arylethynyl group of conformationally constrained A3 adenosine receptor agonists., 57 (23): [PMID:25422861] [10.1021/jm501021n] |
Source
Source(1):