| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086244
Max Phase: Preclinical
Molecular Formula: C17H12Cl2FN3OS
Molecular Weight: 396.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nccn1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C17H12Cl2FN3OS/c18-14-6-3-12(9-15(14)19)22-16(24)10-25-17-21-7-8-23(17)13-4-1-11(20)2-5-13/h1-9H,10H2,(H,22,24)
Standard InChI Key: HCOPFAJOEAJOPV-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: 396.27 | Molecular Weight (Monoisotopic): 395.0062 | AlogP: 5.05 | #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: 13.37 | CX Basic pKa: 4.48 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -2.88 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):