| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280011
Max Phase: Preclinical
Molecular Formula: C26H28ClN5O2S
Molecular Weight: 510.06
Associated Items:
Representations
Canonical SMILES: Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4c(Cl)cccc34)CC2)nc2ccccc12
Standard InChI: InChI=1S/C26H28ClN5O2S/c27-22-8-3-7-20-19(22)6-4-10-24(20)35(33,34)30-16-18-13-11-17(12-14-18)15-29-26-31-23-9-2-1-5-21(23)25(28)32-26/h1-10,17-18,30H,11-16H2,(H3,28,29,31,32)
Standard InChI Key: PGVQRJPQIRSOBQ-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: 510.06 | Molecular Weight (Monoisotopic): 509.1652 | AlogP: 5.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.89 | CX Basic pKa: 6.83 | CX LogP: 5.30 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -1.27 |
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):