| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA195380
Max Phase: Preclinical
Molecular Formula: C26H29N5O2S
Molecular Weight: 475.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Standard InChI: InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)
Standard InChI Key: UULIGRNKXHCLQN-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: Small molecule | 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: 475.62 | Molecular Weight (Monoisotopic): 475.2042 | AlogP: 4.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 6.83 | CX LogP: 4.70 | CX LogD: 4.59 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.11 |
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):