| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2089336
Max Phase: Preclinical
Molecular Formula: C20H18ClN5O2
Molecular Weight: 395.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(C#Cc2ccccc2Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
Standard InChI: InChI=1S/C20H18ClN5O2/c1-22-19-15-20(25-14(24-19)7-6-10-4-2-3-5-13(10)21)26(9-23-15)16-11-8-12(11)17(27)18(16)28/h2-5,9,11-12,16-18,27-28H,8H2,1H3,(H,22,24,25)/t11-,12+,16+,17+,18-/m0/s1
Standard InChI Key: BMBOCACXLYBILE-RBGFHWGBSA-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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Adenosine receptors; A1 & A3 1051 Activities
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Adenosine A2b receptor 7672 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: 395.85 | Molecular Weight (Monoisotopic): 395.1149 | AlogP: 1.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 3.00 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -0.07 |
References
| 1. Tosh DK, Paoletta S, Phan K, Gao ZG, Jacobson KA.. (2012) Truncated Nucleosides as A(3) Adenosine Receptor Ligands: Combined 2-Arylethynyl and Bicyclohexane Substitutions., 3 (7): [PMID:23145215] [10.1021/ml300107e] |
Source
Source(1):