| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1770754
Max Phase: Preclinical
Molecular Formula: C22H24ClN3O
Molecular Weight: 381.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(NC)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2n1
Standard InChI: InChI=1S/C22H24ClN3O/c1-3-4-18-14-21(24-2)19-13-16(7-10-20(19)26-18)22(27)25-12-11-15-5-8-17(23)9-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,26)(H,25,27)
Standard InChI Key: IJWLZTRIOKINRD-UHFFFAOYSA-N
Associated Targets(Human)
Amiloride-sensitive cation channel 3 217 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: 381.91 | Molecular Weight (Monoisotopic): 381.1608 | AlogP: 4.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 4.57 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -1.15 |
References
| 1. Wolkenberg SE, Zhao Z, Mulhearn JJ, Harrison ST, Sanders JM, Cato MJ, Jovanovska A, Panigel J, Cook SP, Henze DA, Kane SA, Hartman GD, Barrow JC.. (2011) High concentration electrophysiology-based fragment screen: discovery of novel acid-sensing ion channel 3 (ASIC3) inhibitors., 21 (9): [PMID:21257308] [10.1016/j.bmcl.2010.12.115] |
Source
Source(1):