| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5083148
Max Phase: Preclinical
Molecular Formula: C19H18ClN3OS
Molecular Weight: 371.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C19H18ClN3OS/c1-2-14-3-7-16(8-4-14)22-18(24)13-25-19-21-11-12-23(19)17-9-5-15(20)6-10-17/h3-12H,2,13H2,1H3,(H,22,24)
Standard InChI Key: PEJHRUXILOZEIO-UHFFFAOYSA-N
Associated Targets(non-human)
Chloride anion exchanger 100 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 371.89 | Molecular Weight (Monoisotopic): 371.0859 | AlogP: 4.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 4.48 | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -2.52 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):