| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473450
Max Phase: Preclinical
Molecular Formula: C19H21N3O2S2
Molecular Weight: 387.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cc(S(=O)(=O)NC3CCCc4ccccc43)c(C)s2)[nH]n1
Standard InChI: InChI=1S/C19H21N3O2S2/c1-12-10-17(21-20-12)18-11-19(13(2)25-18)26(23,24)22-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11,16,22H,5,7,9H2,1-2H3,(H,20,21)
Standard InChI Key: DIKHCQBIVHJYIL-UHFFFAOYSA-N
Associated Targets(Human)
Pendrin 86 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: 387.53 | Molecular Weight (Monoisotopic): 387.1075 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 3.13 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.58 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):