| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3818905
Max Phase: Preclinical
Molecular Formula: C18H21ClF3N7O4
Molecular Weight: 377.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C16H20ClN7O2.C2HF3O2/c1-2-26-10-5-3-9(4-6-10)7-8-21-14-12(17)22-11(13(18)23-14)15(25)24-16(19)20;3-2(4,5)1(6)7/h3-6H,2,7-8H2,1H3,(H3,18,21,23)(H4,19,20,24,25);(H,6,7)
Standard InChI Key: SEFGMEYHMJKFMW-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 |
|---|
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: 377.84 | Molecular Weight (Monoisotopic): 377.1367 | AlogP: 1.18 | #Rotatable Bonds: 7 |
| 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: 1.62 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -0.89 |
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):