ID: ALA3263119
Chembl Id: CHEMBL3263119
PubChem CID: 90656749
Max Phase: Preclinical
Molecular Formula: C15H10F3N3O
Molecular Weight: 305.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2)no1
Standard InChI: InChI=1S/C15H10F3N3O/c16-15(17,18)10-6-7-11(12(19)8-10)14-20-13(21-22-14)9-4-2-1-3-5-9/h1-8H,19H2
Standard InChI Key: WKURDEKTSXJDRZ-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 305.26 | Molecular Weight (Monoisotopic): 305.0776 | AlogP: 4.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.12 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.61 |
| 1. Basham KJ, Bhonde VR, Kieffer C, Mack JB, Hess M, Welm BE, Looper RE.. (2014) Bis-aryloxadiazoles as effective activators of the aryl hydrocarbon receptor., 24 (11): [PMID:24767852] [10.1016/j.bmcl.2014.04.013] |
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