(E)-4-(4-Triphenylphosphoniumbutyloxy)stilbene Iodide

ID: ALA4284717

Chembl Id: CHEMBL4284717

PubChem CID: 145991947

Max Phase: Preclinical

Molecular Formula: C36H34IOP

Molecular Weight: 513.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H34OP.HI/c1-5-15-31(16-6-1)23-24-32-25-27-33(28-26-32)37-29-13-14-30-38(34-17-7-2-8-18-34,35-19-9-3-10-20-35)36-21-11-4-12-22-36;/h1-12,15-28H,13-14,29-30H2;1H/q+1;/p-1/b24-23+;

Standard InChI Key:  IBFRVLYRRRNWFE-XMXXDQCKSA-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: 513.64

Molecular Weight (Monoisotopic): 513.2342

AlogP: 8.01

#Rotatable Bonds: 11

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: 9.19

CX LogD: 9.19

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.10

Np Likeness Score: -0.03

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