(E)-4-(10-Triphenylphosphoniumdecyloxy)stilbene Iodide

ID: ALA4280206

Chembl Id: CHEMBL4280206

PubChem CID: 145980121

Max Phase: Preclinical

Molecular Formula: C42H46IOP

Molecular Weight: 597.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C(=C/c1ccc(OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]

Standard InChI:  InChI=1S/C42H46OP.HI/c1(3-5-19-35-43-39-33-31-38(32-34-39)30-29-37-21-11-7-12-22-37)2-4-6-20-36-44(40-23-13-8-14-24-40,41-25-15-9-16-26-41)42-27-17-10-18-28-42;/h7-18,21-34H,1-6,19-20,35-36H2;1H/q+1;/p-1/b30-29+;

Standard InChI Key:  YSFZVBYOLOCFOX-BXGDTPBJSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 597.80

Molecular Weight (Monoisotopic): 597.3281

AlogP: 10.35

#Rotatable Bonds: 17

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 11.86

CX LogD: 11.86

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.06

Np Likeness Score: 0.00

References

1. Bavo F, Pucci S, Fasoli F, Lammi C, Moretti M, Mucchietto V, Lattuada D, Viani P, De Palma C, Budriesi R, Corradini I, Dowell C, McIntosh JM, Clementi F, Bolchi C, Gotti C, Pallavicini M..  (2018)  Potent Antiglioblastoma Agents by Hybridizing the Onium-Alkyloxy-Stilbene Based Structures of an α7-nAChR, α9-nAChR Antagonist and of a Pro-Oxidant Mitocan.,  61  (23): [PMID:30403486] [10.1021/acs.jmedchem.8b01052]

Source

Source(1):

• Scientific Literature