12-[2-(1,3-benzodioxol-5-yl)ethoxy]dodecyl-triphenyl-phosphonium bromide

ID: ALA5170284

Chembl Id: CHEMBL5170284

PubChem CID: 168269400

Max Phase: Preclinical

Molecular Formula: C39H48BrO3P

Molecular Weight: 595.78

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc([P+](CCCCCCCCCCCCOCCc2ccc3c(c2)OCO3)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C39H48O3P.BrH/c1(3-5-7-18-29-40-30-28-34-26-27-38-39(32-34)42-33-41-38)2-4-6-8-19-31-43(35-20-12-9-13-21-35,36-22-14-10-15-23-36)37-24-16-11-17-25-37;/h9-17,20-27,32H,1-8,18-19,28-31,33H2;1H/q+1;/p-1

Standard InChI Key:  HLWDGVMAVPVYRW-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: 595.78

Molecular Weight (Monoisotopic): 595.3336

AlogP: 8.87

#Rotatable Bonds: 19

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: 10.35

CX LogD: 10.35

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: 0.04

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