[2-(Bis-tetradecyloxy-phosphoryl)-ethyl]-trimethyl-arsonium iodide

ID: ALA140871

PubChem CID: 10842749

Max Phase: Preclinical

Molecular Formula: C33H71AsIO3P

Molecular Weight: 621.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCOP(=O)(CC[As+](C)(C)C)OCCCCCCCCCCCCCC.[I-]

Standard InChI:  InChI=1S/C33H71AsO3P.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-36-38(35,33-30-34(3,4)5)37-32-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-33H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  FIXXVSBROIHKLV-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

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    9.3792   -1.9875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4417   -1.2750    0.0000 As  0  0  0  0  0  4  0  0  0  0  0  0
    9.4000   -2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   1  -1   5   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: 621.82

Molecular Weight (Monoisotopic): 621.4351

AlogP: ┄

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#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

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