| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088964
Max Phase: Preclinical
Molecular Formula: C17H13ClN4O3S
Molecular Weight: 388.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C17H13ClN4O3S/c18-12-1-5-14(6-2-12)21-10-9-19-17(21)26-11-16(23)20-13-3-7-15(8-4-13)22(24)25/h1-10H,11H2,(H,20,23)
Standard InChI Key: XBJIOEWUDKVCQA-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: 388.84 | Molecular Weight (Monoisotopic): 388.0397 | AlogP: 4.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.64 | CX Basic pKa: 4.48 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -2.70 |
References
| 1. (2021) Slc26a3 inhibitors and use thereof, |
Source
Source(1):