| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3981401
Max Phase: Preclinical
Molecular Formula: C20H26N6O4
Molecular Weight: 414.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)n(CC)c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc21
Standard InChI: InChI=1S/C20H26N6O4/c1-3-11-26-18-16(19(28)25(4-2)20(26)29)23-17(24-18)13-5-7-14(8-6-13)30-12-15(27)22-10-9-21/h5-8H,3-4,9-12,21H2,1-2H3,(H,22,27)(H,23,24)
Standard InChI Key: KNXHRDOUCFYUMN-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
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: 414.47 | Molecular Weight (Monoisotopic): 414.2016 | AlogP: 0.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 137.03 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: 9.17 | CX LogP: -1.37 | CX LogD: -1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.37 |
References
| 1. Doris A.Schuetz, Wilhelmus Egbertus Arnout de Witte, Yin Cheong Wong, Bernhard Knasmueller, Lars Richter, Daria B. Kokh, S. Kashif Sadiq, Reggie Bosma, Indira Nederpelt, Laura H. Heitman, Elena Segala, Marta Amaral, Dong Guo, Dorothee Andres, Victoria Georgi, Leigh A. Stoddart, Steve Hill, Robert M. Cooke, Chris De Graaf, Rob Leurs, Matthias Frech, Rebecca C. Wade, Elizabeth Cunera Mariade Lange, Adriaan P. IJzerman, Anke Müller-Fahrnow, Gerhard F. Ecker. K4DD drug target binding kinetics data, [10.6019/CHEMBL3885741] |
Source
Source(1):