ID: ALA5272782
Chembl Id: CHEMBL5272782
Max Phase: Preclinical
Molecular Formula: C16H14Cl2FNO
Molecular Weight: 326.20
Associated Items:
Canonical SMILES: CNCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
Standard InChI: InChI=1S/C16H14Cl2FNO/c1-20-8-11-6-9-5-10(19)7-12(16(9)21-11)15-13(17)3-2-4-14(15)18/h2-5,7,11,20H,6,8H2,1H3
Standard InChI Key: KYLAEKGVXSXQOG-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: 326.20 | Molecular Weight (Monoisotopic): 325.0436 | AlogP: 4.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.60 | CX LogP: 4.55 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -0.48 |
| 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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