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

ID: ALA5184051

Chembl Id: CHEMBL5184051

PubChem CID: 168278815

Max Phase: Preclinical

Molecular Formula: C52H60BrO3P

Molecular Weight: 764.02

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(COc2ccc(CCOCCCCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C52H60O3P.BrH/c1(2-4-6-8-25-41-56(48-30-18-11-19-31-48,49-32-20-12-21-33-49)50-34-22-13-23-35-50)3-5-7-24-39-53-40-38-45-36-37-51(54-43-46-26-14-9-15-27-46)52(42-45)55-44-47-28-16-10-17-29-47;/h9-23,26-37,42H,1-8,24-25,38-41,43-44H2;1H/q+1;/p-1

Standard InChI Key:  BGCHPNREYOVZOI-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: 764.02

Molecular Weight (Monoisotopic): 763.4275

AlogP: 12.30

#Rotatable Bonds: 25

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: 13.86

CX LogD: 13.86

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: -0.08

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