ID: ALA5281023
Chembl Id: CHEMBL5281023
Max Phase: Preclinical
Molecular Formula: C15H12Cl2FNO
Molecular Weight: 312.17
Associated Items:
Canonical SMILES: NCC1Cc2cc(F)cc(-c3ccc(Cl)cc3Cl)c2O1
Standard InChI: InChI=1S/C15H12Cl2FNO/c16-9-1-2-12(14(17)5-9)13-6-10(18)3-8-4-11(7-19)20-15(8)13/h1-3,5-6,11H,4,7,19H2
Standard InChI Key: MWAYPGAGAUFEGZ-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: | 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: 312.17 | Molecular Weight (Monoisotopic): 311.0280 | AlogP: 4.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.31 | CX LogP: 4.12 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.89 |
| 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(1):
