ID: ALA2270506
Chembl Id: CHEMBL2270506
PubChem CID: 76326871
Max Phase: Preclinical
Molecular Formula: C22H16F6N2O2
Molecular Weight: 454.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1
Standard InChI: InChI=1S/C22H16F6N2O2/c1-31-30-20(14-6-8-16(9-7-14)21(23,24)25)18-5-3-2-4-15(18)13-32-19-11-10-17(12-29-19)22(26,27)28/h2-12H,13H2,1H3/b30-20-
Standard InChI Key: GHTAITHOPJKAOI-COEJQBHMSA-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 |
|---|
| Molecular Weight: 454.37 | Molecular Weight (Monoisotopic): 454.1116 | AlogP: 6.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.57 | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -1.23 |
| 1. KAI H, TOMIDA M, NAKAI T, KUMANO K, HIROSE S, MORITA K. (2001) Synthesis and Acaricidal Activities of New Benzophenone O-Methyloximes, 26 (2): [10.1584/jpestics.26.121] |
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