5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl-triphenyl-phosphonium bromide

ID: ALA5197996

Chembl Id: CHEMBL5197996

PubChem CID: 168289334

Max Phase: Preclinical

Molecular Formula: C33H38BrO3P

Molecular Weight: 513.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H38O3P.BrH/c1-34-32-22-21-28(27-33(32)35-2)23-25-36-24-13-6-14-26-37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31;/h3-5,7-12,15-22,27H,6,13-14,23-26H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  BNASYKHVNWGTCX-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: 513.64

Molecular Weight (Monoisotopic): 513.2553

AlogP: 6.43

#Rotatable Bonds: 14

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: 7.30

CX LogD: 7.30

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: 0.02

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