6-[2-(4-benzyloxyphenyl)ethoxy]hexyl-triphenyl-phosphonium bromide

ID: ALA5182188

Chembl Id: CHEMBL5182188

PubChem CID: 168275572

Max Phase: Preclinical

Molecular Formula: C39H42BrO2P

Molecular Weight: 573.74

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(COc2ccc(CCOCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C39H42O2P.BrH/c1(15-30-40-31-29-34-25-27-36(28-26-34)41-33-35-17-7-3-8-18-35)2-16-32-42(37-19-9-4-10-20-37,38-21-11-5-12-22-38)39-23-13-6-14-24-39;/h3-14,17-28H,1-2,15-16,29-33H2;1H/q+1;/p-1

Standard InChI Key:  PIUAHNNJXDAQNF-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: 573.74

Molecular Weight (Monoisotopic): 573.2917

AlogP: 8.38

#Rotatable Bonds: 16

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.63

CX LogD: 9.63

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: -0.15

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