12-[2-(4-benzyloxyphenyl)ethoxy]dodecyl-triphenyl-phosphonium bromide

ID: ALA5202339

Chembl Id: CHEMBL5202339

PubChem CID: 168292619

Max Phase: Preclinical

Molecular Formula: C45H54BrO2P

Molecular Weight: 657.90

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(COc2ccc(CCOCCCCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C45H54O2P.BrH/c1(3-5-7-21-36-46-37-35-40-31-33-42(34-32-40)47-39-41-23-13-9-14-24-41)2-4-6-8-22-38-48(43-25-15-10-16-26-43,44-27-17-11-18-28-44)45-29-19-12-20-30-45;/h9-20,23-34H,1-8,21-22,35-39H2;1H/q+1;/p-1

Standard InChI Key:  IXVWWGIWAFSWTA-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: 657.90

Molecular Weight (Monoisotopic): 657.3856

AlogP: 10.72

#Rotatable Bonds: 22

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 12.29

CX LogD: 12.29

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.05

Np Likeness Score: -0.14

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