ID: ALA3188141
Chembl Id: CHEMBL3188141
PubChem CID: 51003791
Max Phase: Preclinical
Molecular Formula: C23H19F3N2O3
Molecular Weight: 428.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
Standard InChI: InChI=1S/C23H19F3N2O3/c1-2-31-20-13-6-5-12-19(20)28-21(29)15-8-7-9-16(14-15)27-22(30)17-10-3-4-11-18(17)23(24,25)26/h3-14H,2H2,1H3,(H,27,30)(H,28,29)
Standard InChI Key: TVAWQSKFASLTAO-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 428.41 | Molecular Weight (Monoisotopic): 428.1348 | AlogP: 5.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.73 |
| 1. PubChem BioAssay data set, |
Source(1):
