ID: ALA1736501
Chembl Id: CHEMBL1736501
PubChem CID: 46839337
Max Phase: Preclinical
Molecular Formula: C14H11F2NO3
Molecular Weight: 279.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)Nc2cc(F)cc(F)c2O)cc1
Standard InChI: InChI=1S/C14H11F2NO3/c1-20-10-4-2-8(3-5-10)14(19)17-12-7-9(15)6-11(16)13(12)18/h2-7,18H,1H3,(H,17,19)
Standard InChI Key: SZLGECYDOOOGFM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 279.24 | Molecular Weight (Monoisotopic): 279.0707 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.54 | CX Basic pKa: ┄ | CX LogP: 2.89 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.16 |
| 1. PubChem BioAssay data set, |
Source(1):
