6-[2-(3,4-dimethoxyphenyl)ethoxy]hexyl-triphenyl-phosphonium bromide

ID: ALA5177199

Chembl Id: CHEMBL5177199

PubChem CID: 168277811

Max Phase: Preclinical

Molecular Formula: C34H40BrO3P

Molecular Weight: 527.67

Names and Identifiers

Canonical SMILES:  COc1ccc(CCOCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC.[Br-]

Standard InChI:  InChI=1S/C34H40O3P.BrH/c1-35-33-23-22-29(28-34(33)36-2)24-26-37-25-14-3-4-15-27-38(30-16-8-5-9-17-30,31-18-10-6-11-19-31)32-20-12-7-13-21-32;/h5-13,16-23,28H,3-4,14-15,24-27H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  VGEZHUJTFTXSRT-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: 527.67

Molecular Weight (Monoisotopic): 527.2710

AlogP: 6.82

#Rotatable Bonds: 15

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: 7.75

CX LogD: 7.75

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.13

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