| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3818205
Max Phase: Preclinical
Molecular Formula: C15H17Cl2N7O3
Molecular Weight: 377.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC(N)=NC(=O)c1nc(Cl)c(NCCc2ccc3c(c2)OCO3)nc1N
Standard InChI: InChI=1S/C15H16ClN7O3.ClH/c16-11-13(22-12(17)10(21-11)14(24)23-15(18)19)20-4-3-7-1-2-8-9(5-7)26-6-25-8;/h1-2,5H,3-4,6H2,(H3,17,20,22)(H4,18,19,23,24);1H
Standard InChI Key: GTPWVFQOPIPLEF-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: 377.79 | Molecular Weight (Monoisotopic): 377.1003 | AlogP: 0.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 163.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.18 | CX LogP: 1.05 | CX LogD: 0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.53 |
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):