| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3819313
Max Phase: Preclinical
Molecular Formula: C15H19Cl2N7O2
Molecular Weight: 363.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.Cl
Standard InChI: InChI=1S/C15H18ClN7O2.ClH/c1-25-9-4-2-8(3-5-9)6-7-20-13-11(16)21-10(12(17)22-13)14(24)23-15(18)19;/h2-5H,6-7H2,1H3,(H3,17,20,22)(H4,18,19,23,24);1H
Standard InChI Key: VSOKGRSKVWZQKE-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A2 receptor 1064 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: 363.81 | Molecular Weight (Monoisotopic): 363.1211 | AlogP: 0.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.18 | CX LogP: 1.27 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -0.70 |
References
| 1. Massink A, Louvel J, Adlere I, van Veen C, Huisman BJ, Dijksteel GS, Guo D, Lenselink EB, Buckley BJ, Matthews H, Ranson M, Kelso M, IJzerman AP.. (2016) 5'-Substituted Amiloride Derivatives as Allosteric Modulators Binding in the Sodium Ion Pocket of the Adenosine A2A Receptor., 59 (10): [PMID:27124340] [10.1021/acs.jmedchem.6b00142] |
Source
Source(1):