| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092233
Max Phase: Preclinical
Molecular Formula: C18H13ClF3N3OS
Molecular Weight: 411.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C18H13ClF3N3OS/c19-13-4-6-15(7-5-13)25-9-8-23-17(25)27-11-16(26)24-14-3-1-2-12(10-14)18(20,21)22/h1-10H,11H2,(H,24,26)
Standard InChI Key: ZONGSOUZMQTNRA-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: 411.84 | Molecular Weight (Monoisotopic): 411.0420 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 4.48 | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -2.70 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):