ID: ALA1253908

Max Phase: Preclinical

Molecular Formula: C17H10F6O3

Molecular Weight: 376.25

Molecule Type: Small molecule

Representations

Synonyms (1): 4-Formylbenzyl 3,5-Bis(Trifluoromethyl)Benzoate
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=Cc1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C17H10F6O3/c18-16(19,20)13-5-12(6-14(7-13)17(21,22)23)15(25)26-9-11-3-1-10(8-24)2-4-11/h1-8H,9H2

Standard InChI Key:  FNLXZGFLVHKLTR-UHFFFAOYSA-N

Molecule Features

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

Properties

Molecular Weight: 376.25

Molecular Weight (Monoisotopic): 376.0534

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 43.37

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.46

References

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]

Source

Source(1):

• Scientific Literature