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

ID: ALA5170538

Chembl Id: CHEMBL5170538

PubChem CID: 168270129

Max Phase: Preclinical

Molecular Formula: C39H50BrO2P

Molecular Weight: 581.80

Names and Identifiers

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

Standard InChI:  InChI=1S/C39H50O2P.BrH/c1-40-36-29-27-35(28-30-36)31-33-41-32-19-8-6-4-2-3-5-7-9-20-34-42(37-21-13-10-14-22-37,38-23-15-11-16-24-38)39-25-17-12-18-26-39;/h10-18,21-30H,2-9,19-20,31-34H2,1H3;1H/q+1;/p-1

Standard InChI Key:  XTQFJZMRYXUBRP-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: 581.80

Molecular Weight (Monoisotopic): 581.3543

AlogP: 9.15

#Rotatable Bonds: 20

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: 10.57

CX LogD: 10.57

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.08

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