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ID: ALA1526936
Max Phase: Preclinical
Molecular Formula: C16H13Cl2F3N2O2
Molecular Weight: 393.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C16H13Cl2F3N2O2/c1-3-23(13-5-4-9(17)6-12(13)18)15(24)10-8-22-14(25-2)7-11(10)16(19,20)21/h4-8H,3H2,1-2H3
Standard InChI Key: OYMNUNVNKUUXRQ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 393.19 | Molecular Weight (Monoisotopic): 392.0306 | AlogP: 5.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.00 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -2.03 |
References
| 1. PubChem BioAssay data set, |
