| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280895
Max Phase: Preclinical
Molecular Formula: C22H24N4O4S
Molecular Weight: 440.53
Associated Items:
Representations
Canonical SMILES: CCCCNc1cc(C(=O)Nc2ccncc2)cc(S(N)(=O)=O)c1Oc1ccccc1
Standard InChI: InChI=1S/C22H24N4O4S/c1-2-3-11-25-19-14-16(22(27)26-17-9-12-24-13-10-17)15-20(31(23,28)29)21(19)30-18-7-5-4-6-8-18/h4-10,12-15,25H,2-3,11H2,1H3,(H2,23,28,29)(H,24,26,27)
Standard InChI Key: RCIZFBNMFJHPFE-UHFFFAOYSA-N
Associated Targets(Human)
AQP1 Tbio Aquaporin-1 (12 Activities)
Associated Targets(non-human)
Aqp4 Aquaporin-4 (3 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 440.53 | Molecular Weight (Monoisotopic): 440.1518 | AlogP: 3.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 5.62 | CX LogP: 2.75 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.54 |
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):