ID: ALA1253997
Chembl Id: CHEMBL1253997
PubChem CID: 52942495
Max Phase: Preclinical
Molecular Formula: C17H10F6O4
Molecular Weight: 392.25
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-((3,5-Bis(Trifluoromethyl)Benzoyloxy)Methyl)Benzoic Acid | CHEMBL1253997|4-((3,5-Bis(Trifluoromethyl)Benzoyloxy)Methyl)Benzoic Acid
Canonical SMILES: O=C(O)c1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C17H10F6O4/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)27-8-9-1-3-10(4-2-9)14(24)25/h1-7H,8H2,(H,24,25)
Standard InChI Key: WETSKVFLBSVMQA-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: 392.25 | Molecular Weight (Monoisotopic): 392.0483 | AlogP: 4.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.06 | CX Basic pKa: ┄ | CX LogP: 5.11 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -0.51 |
| 1. Ohgane K, Dodo K, Hashimoto Y.. (2010) Retinobenzaldehydes as proper-trafficking inducers of folding-defective P23H rhodopsin mutant responsible for retinitis pigmentosa., 18 (19): [PMID:20805032] [10.1016/j.bmc.2010.08.014] |
| 2. Pasqualetto G, Pileggi E, Schepelmann M, Varricchio C, Rozanowska M, Brancale A, Bassetto M.. (2021) Ligand-based rational design, synthesis and evaluation of novel potential chemical chaperones for opsin., 226 [PMID:34555613] [10.1016/j.ejmech.2021.113841] |
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