12-[2-(3,4-dimethoxyphenyl)ethoxy]dodecyl-triphenyl-phosphonium bromide

ID: ALA5175255

Chembl Id: CHEMBL5175255

PubChem CID: 168274912

Max Phase: Preclinical

Molecular Formula: C40H52BrO3P

Molecular Weight: 611.83

Names and Identifiers

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

Standard InChI:  InChI=1S/C40H52O3P.BrH/c1-41-39-29-28-35(34-40(39)42-2)30-32-43-31-20-9-7-5-3-4-6-8-10-21-33-44(36-22-14-11-15-23-36,37-24-16-12-17-25-37)38-26-18-13-19-27-38;/h11-19,22-29,34H,3-10,20-21,30-33H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  YSTFVNRJNIHRBW-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: 611.83

Molecular Weight (Monoisotopic): 611.3649

AlogP: 9.16

#Rotatable Bonds: 21

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: 10.41

CX LogD: 10.41

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.07

Np Likeness Score: 0.01

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