| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1962823
Max Phase: Preclinical
Molecular Formula: C9H12ClN11O
Molecular Weight: 325.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NC(=O)c1nc(Cl)c(NCCc2nnn[nH]2)nc1N
Standard InChI: InChI=1S/C9H12ClN11O/c10-5-7(14-2-1-3-18-20-21-19-3)16-6(11)4(15-5)8(22)17-9(12)13/h1-2H2,(H3,11,14,16)(H4,12,13,17,22)(H,18,19,20,21)
Standard InChI Key: WMYTXKYOPRDUTH-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: 325.72 | Molecular Weight (Monoisotopic): 325.0915 | AlogP: -1.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 197.26 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.98 | CX Basic pKa: 7.23 | CX LogP: -1.87 | CX LogD: -2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.28 | Np Likeness Score: -1.49 |
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):