| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268096
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O5S
Molecular Weight: 434.90
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1
Standard InChI: InChI=1S/C20H19ClN2O5S/c1-27-20(24)16-10-19(29(25,26)23-12-14-6-3-2-4-7-14)17(21)11-18(16)22-13-15-8-5-9-28-15/h2-11,22-23H,12-13H2,1H3
Standard InChI Key: MXHXLONRCSGSEY-UHFFFAOYSA-N
Associated Targets(Human)
AQP1 Tbio Aquaporin-1 (12 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 434.90 | Molecular Weight (Monoisotopic): 434.0703 | AlogP: 3.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.65 |
References
| 1. Titko T, Perekhoda L, Drapak I, Tsapko Y.. (2020) Modern trends in diuretics development., 208 [PMID:33007663] [10.1016/j.ejmech.2020.112855] |
Source
Source(1):