ID: ALA3186726
Chembl Id: CHEMBL3186726
PubChem CID: 51358813
Max Phase: Preclinical
Molecular Formula: C22H17F3N2O3
Molecular Weight: 414.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
Standard InChI: InChI=1S/C22H17F3N2O3/c1-30-19-12-5-4-11-18(19)27-20(28)14-7-6-8-15(13-14)26-21(29)16-9-2-3-10-17(16)22(23,24)25/h2-13H,1H3,(H,26,29)(H,27,28)
Standard InChI Key: GYQSILBPRNOVKR-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: 414.38 | Molecular Weight (Monoisotopic): 414.1191 | AlogP: 5.22 | #Rotatable Bonds: 5 |
| 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: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.58 |
| 1. PubChem BioAssay data set, |
Source(1):
