| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200840
Max Phase: Preclinical
Molecular Formula: C23H20Cl2N4
Molecular Weight: 423.35
Associated Items:
Representations
Canonical SMILES: Clc1ccc(Nc2nc3ccccc3c3[nH]c(C45CCC(CC4)C5)nc23)cc1Cl
Standard InChI: InChI=1S/C23H20Cl2N4/c24-16-6-5-14(11-17(16)25)26-21-20-19(15-3-1-2-4-18(15)27-21)28-22(29-20)23-9-7-13(12-23)8-10-23/h1-6,11,13H,7-10,12H2,(H,26,27)(H,28,29)
Standard InChI Key: YTBPCMWLTVPQQP-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A3 receptor 15931 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 423.35 | Molecular Weight (Monoisotopic): 422.1065 | AlogP: 6.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.36 | CX Basic pKa: 4.12 | CX LogP: 6.83 | CX LogD: 6.83 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -0.72 |
References
| 1. Fallot LB, Suresh RR, Fisher CL, Salmaso V, O'Connor RD, Kaufman N, Gao ZG, Auchampach JA, Jacobson KA.. (2022) Structure-Activity Studies of 1H-Imidazo[4,5-c]quinolin-4-amine Derivatives as A3 Adenosine Receptor Positive Allosteric Modulators., 65 (22.0): [PMID:36367749] [10.1021/acs.jmedchem.2c01170] |
Source
Source(1):