6-[2-(3,4-dibenzyloxyphenyl)ethoxy]hexyl-triphenyl-phosphonium bromide

ID: ALA5204068

Chembl Id: CHEMBL5204068

PubChem CID: 168293872

Max Phase: Preclinical

Molecular Formula: C46H48BrO3P

Molecular Weight: 679.86

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(COc2ccc(CCOCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C46H48O3P.BrH/c1(2-19-35-50(42-24-12-5-13-25-42,43-26-14-6-15-27-43)44-28-16-7-17-29-44)18-33-47-34-32-39-30-31-45(48-37-40-20-8-3-9-21-40)46(36-39)49-38-41-22-10-4-11-23-41;/h3-17,20-31,36H,1-2,18-19,32-35,37-38H2;1H/q+1;/p-1

Standard InChI Key:  QLHBESRXZZAPEJ-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 679.86

Molecular Weight (Monoisotopic): 679.3336

AlogP: 9.96

#Rotatable Bonds: 19

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 11.19

CX LogD: 11.19

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: -0.09

References

1. Hicke FJ, Puerta A, Dinić J, Pešić M, Padrón JM, López Ó, Fernández-Bolaños JG..  (2022)  Straightforward access to novel mitochondriotropics derived from 2-arylethanol as potent and selective antiproliferative agents.,  228  [PMID:34847410] [10.1016/j.ejmech.2021.113980]

Source

Source(1):

• Scientific Literature