5-[2-(1,3-benzodioxol-5-yl)ethoxy]pentyl-triphenyl-phosphonium bromide

ID: ALA5201743

Chembl Id: CHEMBL5201743

PubChem CID: 168292030

Max Phase: Preclinical

Molecular Formula: C32H34BrO3P

Molecular Weight: 497.60

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc([P+](CCCCCOCCc2ccc3c(c2)OCO3)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H34O3P.BrH/c1-5-13-28(14-6-1)36(29-15-7-2-8-16-29,30-17-9-3-10-18-30)24-12-4-11-22-33-23-21-27-19-20-31-32(25-27)35-26-34-31;/h1-3,5-10,13-20,25H,4,11-12,21-24,26H2;1H/q+1;/p-1

Standard InChI Key:  VKQVXASHJKLUKP-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: 497.60

Molecular Weight (Monoisotopic): 497.2240

AlogP: 6.14

#Rotatable Bonds: 12

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.24

CX LogD: 7.24

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: 0.05

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