| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088568
Max Phase: Preclinical
Molecular Formula: C18H16BrN3OS
Molecular Weight: 402.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc(Br)cc2)c1
Standard InChI: InChI=1S/C18H16BrN3OS/c1-13-3-2-4-16(11-13)22-10-9-20-18(22)24-12-17(23)21-15-7-5-14(19)6-8-15/h2-11H,12H2,1H3,(H,21,23)
Standard InChI Key: KCZATNOERSHQSC-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: 402.32 | Molecular Weight (Monoisotopic): 401.0197 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| 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: 13.59 | CX Basic pKa: 4.48 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -2.70 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):