| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3407788
Max Phase: Preclinical
Molecular Formula: C22H28N6O3
Molecular Weight: 424.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#CC4CCCCC4)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C22H28N6O3/c1-23-19-15-20(27-14(26-19)9-8-12-6-4-3-5-7-12)28(11-25-15)16-13-10-22(13,21(31)24-2)18(30)17(16)29/h11-13,16-18,29-30H,3-7,10H2,1-2H3,(H,24,31)(H,23,26,27)/t13-,16-,17+,18+,22+/m1/s1
Standard InChI Key: CQKWAMOXAPOFOU-QKWCYAJMSA-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: 424.51 | Molecular Weight (Monoisotopic): 424.2223 | AlogP: 0.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 3.99 | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: 0.34 |
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):