| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA221486
Max Phase: Preclinical
Molecular Formula: C22H21N3
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): LUF-5978
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
Standard InChI: InChI=1S/C22H21N3/c1-15(2)13-20-24-21-18(16-9-5-3-6-10-16)14-19(23-22(21)25-20)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,23,24,25)
Standard InChI Key: PPFWSQNEFCXMGP-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2a receptor 16305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A3 receptor 15931 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A2b receptor 7672 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine receptors; A1 & A2a 250 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine receptors; A1 & A3 1051 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: 327.43 | Molecular Weight (Monoisotopic): 327.1735 | AlogP: 5.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 3.19 | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -0.60 |
References
| 1. Chang LC, von Frijtag Drabbe Künzel JK, Mulder-Krieger T, Westerhout J, Spangenberg T, Brussee J, Ijzerman AP.. (2007) 2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists., 50 (4): [PMID:17300165] [10.1021/jm0607956] |
Source
Source(1):