(10-(4-((6-bromo-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)carbamoyl)phenoxy)decyl)triphenylphosphonium bromide

ID: ALA5200595

Chembl Id: CHEMBL5200595

PubChem CID: 163409079

Max Phase: Preclinical

Molecular Formula: C45H47Br2N2O3P

Molecular Weight: 774.76

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(NC(=O)c2ccc(OCCCCCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc2cc(Br)ccc21.[Br-]

Standard InChI:  InChI=1S/C45H46BrN2O3P.BrH/c1-48-43-30-27-37(46)33-36(43)34-42(45(48)50)47-44(49)35-25-28-38(29-26-35)51-31-17-6-4-2-3-5-7-18-32-52(39-19-11-8-12-20-39,40-21-13-9-14-22-40)41-23-15-10-16-24-41;/h8-16,19-30,33-34H,2-7,17-18,31-32H2,1H3;1H

Standard InChI Key:  KWDLOGOBRIOAHX-UHFFFAOYSA-N

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: 774.76

Molecular Weight (Monoisotopic): 773.2502

AlogP: 10.05

#Rotatable Bonds: 17

Polar Surface Area: 60.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.29

CX Basic pKa: ┄

CX LogP: 10.56

CX LogD: 10.56

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: -0.54

References

1. Mathieu C, Chamayou Q, Hyen Luong TT, Naud D, Mahuteau-Betzer F, Alami M, Fattal E, Messaoudi S, Vergnaud-Gauduchon J..  (2022)  Synthesis and antiproliferative activity of 6BrCaQ-TPP conjugates for targeting the mitochondrial heat shock protein TRAP1.,  229  [PMID:34952432] [10.1016/j.ejmech.2021.114052]

Source

Source(1):

• Scientific Literature