| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094710
Max Phase: Preclinical
Molecular Formula: C18H16BrN3O2S
Molecular Weight: 418.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C18H16BrN3O2S/c1-24-16-8-6-15(7-9-16)22-11-10-20-18(22)25-12-17(23)21-14-4-2-13(19)3-5-14/h2-11H,12H2,1H3,(H,21,23)
Standard InChI Key: LCPISQNHPQEYSG-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: 418.32 | Molecular Weight (Monoisotopic): 417.0147 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 4.48 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -2.30 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):