| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079301
Max Phase: Preclinical
Molecular Formula: C17H12Cl3N3OS
Molecular Weight: 412.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C17H12Cl3N3OS/c18-11-2-1-3-13(8-11)23-7-6-21-17(23)25-10-16(24)22-12-4-5-14(19)15(20)9-12/h1-9H,10H2,(H,22,24)
Standard InChI Key: LZCRNQQVHXCYRD-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: 412.73 | Molecular Weight (Monoisotopic): 410.9767 | AlogP: 5.56 | #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: 4.47 | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -2.88 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):