triphenyl-[6-(2-phenylethoxy)hexyl]phosphonium bromide

ID: ALA5178530

Chembl Id: CHEMBL5178530

PubChem CID: 168276255

Max Phase: Preclinical

Molecular Formula: C32H36BrOP

Molecular Weight: 467.61

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(CCOCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H36OP.BrH/c1(15-26-33-27-25-29-17-7-3-8-18-29)2-16-28-34(30-19-9-4-10-20-30,31-21-11-5-12-22-31)32-23-13-6-14-24-32;/h3-14,17-24H,1-2,15-16,25-28H2;1H/q+1;/p-1

Standard InChI Key:  KIPMEZSONUFCJL-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: 467.61

Molecular Weight (Monoisotopic): 467.2498

AlogP: 6.80

#Rotatable Bonds: 13

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.06

CX LogD: 8.06

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.16

Np Likeness Score: -0.02

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