ID: ALA1906834
Chembl Id: CHEMBL1906834
Max Phase: Preclinical
Molecular Formula: C21H34FNO
Molecular Weight: 335.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCOC1(Cc2ccc(F)cc2)CCC(C(C)(C)C)CC1
Standard InChI: InChI=1S/C21H34FNO/c1-20(2,3)18-10-12-21(13-11-18,24-15-14-23(4)5)16-17-6-8-19(22)9-7-17/h6-9,18H,10-16H2,1-5H3
Standard InChI Key: IPSVMEJXHXKMSE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 335.51 | Molecular Weight (Monoisotopic): 335.2624 | AlogP: 4.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.87 | CX LogP: 5.34 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.19 |
| 1. Titko T, Perekhoda L, Drapak I, Tsapko Y.. (2020) Modern trends in diuretics development., 208 [PMID:33007663] [10.1016/j.ejmech.2020.112855] |
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