5-[2-(3,4-dibenzyloxyphenyl)ethoxy]pentyl-triphenyl-phosphonium bromide

ID: ALA5184211

Chembl Id: CHEMBL5184211

PubChem CID: 168284179

Max Phase: Preclinical

Molecular Formula: C45H46BrO3P

Molecular Weight: 665.83

Names and Identifiers

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

Standard InChI:  InChI=1S/C45H46O3P.BrH/c1-7-19-39(20-8-1)36-47-44-30-29-38(35-45(44)48-37-40-21-9-2-10-22-40)31-33-46-32-17-6-18-34-49(41-23-11-3-12-24-41,42-25-13-4-14-26-42)43-27-15-5-16-28-43;/h1-5,7-16,19-30,35H,6,17-18,31-34,36-37H2;1H/q+1;/p-1

Standard InChI Key:  WVYBDSANLKWMKX-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: 665.83

Molecular Weight (Monoisotopic): 665.3179

AlogP: 9.57

#Rotatable Bonds: 18

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: 10.75

CX LogD: 10.75

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.07

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