(Bis-octadec-9-enyloxy-phosphorylmethyl)-trimethyl-ammonium iodide

ID: ALA139826

PubChem CID: 44361125

Max Phase: Preclinical

Molecular Formula: C40H81INO3P

Molecular Weight: 655.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C/CCCCCCCCOP(=O)(C[N+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC.[I-]

Standard InChI:  InChI=1S/C40H81NO3P.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-45(42,40-41(3,4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23H,6-19,24-40H2,1-5H3;1H/q+1;/p-1/b22-20+,23-21+;

Standard InChI Key:  GNVDLKZYOKEJAR-AFLLVNNISA-M

Molfile:  

     RDKit          2D

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M  CHG  2   1  -1   4   1
M  END

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: 655.07

Molecular Weight (Monoisotopic): 654.5949

AlogP: 13.95

#Rotatable Bonds: 36

Polar Surface Area: 35.53

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.57

CX LogD: 9.57

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.03

Np Likeness Score: 0.37

References

1. Floch V, Loisel S, Guenin E, Hervé AC, Clement JC, Yaouanc JJ, des Abbayes H, Férec C..  (2000)  Cation substitution in cationic phosphonolipids: a new concept to improve transfection activity and decrease cellular toxicity.,  43  (24): [PMID:11101353] [10.1021/jm000006z]

Source

Source(1):

• Scientific Literature