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

ID: ALA5205625

Chembl Id: CHEMBL5205625

PubChem CID: 168296006

Max Phase: Preclinical

Molecular Formula: C33H38BrO2P

Molecular Weight: 497.64

Names and Identifiers

Canonical SMILES:  COc1ccc(CCOCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]

Standard InChI:  InChI=1S/C33H38O2P.BrH/c1-34-30-23-21-29(22-24-30)25-27-35-26-13-2-3-14-28-36(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33;/h4-12,15-24H,2-3,13-14,25-28H2,1H3;1H/q+1;/p-1

Standard InChI Key:  VRWAZUJAZCHZFM-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: 497.64

Molecular Weight (Monoisotopic): 497.2604

AlogP: 6.81

#Rotatable Bonds: 14

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.90

CX LogD: 7.90

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.14

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