Edelfosine

ID: ALA4864557

PubChem CID: 24779425

Max Phase: Preclinical

Molecular Formula: C28H60NO6P

Molecular Weight: 537.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

Standard InChI:  InChI=1S/C28H60NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33-26-28(32-5)27-35-36(30,31)34-25-23-29(2,3)4/h28H,6-27H2,1-5H3

Standard InChI Key:  NCKXJAPFYQOFDT-UHFFFAOYSA-N

Molfile:  

 
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   37.1946  -23.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7856  -23.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7678  -23.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 33  1  0
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M  CHG  2   2   1   4  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4864557

   (2-Methoxy-3-nonadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 537.76

Molecular Weight (Monoisotopic): 537.4158

AlogP: 6.88

#Rotatable Bonds: 28

Polar Surface Area: 77.05

Molecular Species: ACID

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.86

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: 5.57

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.06

Np Likeness Score: 0.53

References

1. Revuelto A, de Lucio H, García-Soriano JC, Sánchez-Murcia PA, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2021)  Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles.,  64  (9.0): [PMID:33945281] [10.1021/acs.jmedchem.1c00206]

Source

Source(1):

• Scientific Literature