| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2112325
Max Phase: Preclinical
Molecular Formula: C20H19ClN6
Molecular Weight: 378.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1Cl
Standard InChI: InChI=1S/C20H19ClN6/c1-14(11-15-7-3-2-4-8-15)24-19-18-20(23-13-22-19)27(26-25-18)12-16-9-5-6-10-17(16)21/h2-10,13-14H,11-12H2,1H3,(H,22,23,24)/t14-/m1/s1
Standard InChI Key: PIIODZJTBYKNPM-CQSZACIVSA-N
Associated Targets(non-human)
Adenosine A1 receptor 1027 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: 378.87 | Molecular Weight (Monoisotopic): 378.1360 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.92 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.79 |
References
| 1. Betti L, Biagi G, Giannaccini G, Giorgi I, Livi O, Lucacchini A, Manera C, Scartoni V.. (1998) Novel 3-aralkyl-7-(amino-substituted)-1,2,3-triazolo[4,5-d]pyrimidines with high affinity toward A1 adenosine receptors., 41 (5): [PMID:9513594] [10.1021/jm9701334] |
Source
Source(1):