| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1740905
Max Phase: Preclinical
Molecular Formula: C26H31NO2
Molecular Weight: 389.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCC(O)(/C=C/c2ccc(C)cc2)C(C(=O)/C=C/c2ccc(C)cc2)C1
Standard InChI: InChI=1S/C26H31NO2/c1-4-27-18-17-26(29,16-15-23-11-7-21(3)8-12-23)24(19-27)25(28)14-13-22-9-5-20(2)6-10-22/h5-16,24,29H,4,17-19H2,1-3H3/b14-13+,16-15+
Standard InChI Key: YEYLFNINCAFXLC-ZBMVRHCNSA-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: 389.54 | Molecular Weight (Monoisotopic): 389.2355 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 8.48 | CX LogP: 5.45 | CX LogD: 4.33 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: 0.29 |
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):