(5-(2-Hydroxy-3-(oleoyloxy)propoxy)-5-oxopentyl)triphenylphosphonium bromide

ID: ALA5266313

Max Phase: Preclinical

Molecular Formula: C44H62BrO5P

Molecular Weight: 701.95

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

Standard InChI:  InChI=1S/C44H62O5P.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-34-43(46)48-37-39(45)38-49-44(47)35-26-27-36-50(40-28-19-16-20-29-40,41-30-21-17-22-31-41)42-32-23-18-24-33-42;/h9-10,16-24,28-33,39,45H,2-8,11-15,25-27,34-38H2,1H3;1H/q+1;/p-1/b10-9-;

Standard InChI Key:  OJTTZZCPHGUDDM-KVVVOXFISA-M

Molfile:  

     RDKit          2D

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M  CHG  2   1   1  51  -1
M  END

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: 701.95

Molecular Weight (Monoisotopic): 701.4329

AlogP: 9.64

#Rotatable Bonds: 27

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.63

CX Basic pKa: ┄

CX LogP: 11.35

CX LogD: 11.35

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.04

Np Likeness Score: 0.47

References

1. Tsepaeva OV, Nemtarev AV, Pashirova TN, Khokhlachev MV, Lyubina AP, Amerkhanova SK, Voloshina AD, Mironov VF..  (2023)  Novel triphenylphosphonium amphiphilic conjugates of glycerolipid type: synthesis, cytotoxic and antibacterial activity, and targeted cancer cell delivery.,  14  (3): [PMID:36970146] [10.1039/d2md00363e]

Source

Source(1):

• Scientific Literature