5-[2-(4-benzyloxyphenyl)ethoxy]pentyl-triphenyl-phosphonium bromide

ID: ALA5201269

Chembl Id: CHEMBL5201269

PubChem CID: 168290289

Max Phase: Preclinical

Molecular Formula: C38H40BrO2P

Molecular Weight: 559.71

Names and Identifiers

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

Standard InChI:  InChI=1S/C38H40O2P.BrH/c1-6-16-34(17-7-1)32-40-35-26-24-33(25-27-35)28-30-39-29-14-5-15-31-41(36-18-8-2-9-19-36,37-20-10-3-11-21-37)38-22-12-4-13-23-38;/h1-4,6-13,16-27H,5,14-15,28-32H2;1H/q+1;/p-1

Standard InChI Key:  FCCSTHCGUIXBEP-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: 559.71

Molecular Weight (Monoisotopic): 559.2760

AlogP: 7.99

#Rotatable Bonds: 15

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: 9.18

CX LogD: 9.18

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.10

Np Likeness Score: -0.16

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