triphenyl-[12-(2-phenylethoxy)dodecyl]phosphonium bromide

ID: ALA5182717

Chembl Id: CHEMBL5182717

PubChem CID: 168278429

Max Phase: Preclinical

Molecular Formula: C38H48BrOP

Molecular Weight: 551.78

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(CCOCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C38H48OP.BrH/c1(3-5-7-21-32-39-33-31-35-23-13-9-14-24-35)2-4-6-8-22-34-40(36-25-15-10-16-26-36,37-27-17-11-18-28-37)38-29-19-12-20-30-38;/h9-20,23-30H,1-8,21-22,31-34H2;1H/q+1;/p-1

Standard InChI Key:  QSTBACFOWKLMDD-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: 551.78

Molecular Weight (Monoisotopic): 551.3437

AlogP: 9.14

#Rotatable Bonds: 19

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 10.73

CX LogD: 10.73

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.08

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