ID: ALA229517

Max Phase: Preclinical

Molecular Formula: C23H50O4P2

Molecular Weight: 452.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[P+](C)(C)C

Standard InChI:  InChI=1S/C23H50O4P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29(24,25)27-22-23-28(2,3)4/h5-23H2,1-4H3

Standard InChI Key:  LKRUUBNORFYVBG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 452.60

Molecular Weight (Monoisotopic): 452.3184

AlogP: 7.66

#Rotatable Bonds: 22

Polar Surface Area: 58.59

Molecular Species: ACID

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.91

CX Basic pKa:

CX LogP: 7.54

CX LogD: 5.17

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.12

Np Likeness Score: 0.15

References

1. Obando D, Widmer F, Wright LC, Sorrell TC, Jolliffe KA..  (2007)  Synthesis, antifungal and antimicrobial activity of alkylphospholipids.,  15  (15): [PMID:17532639] [10.1016/j.bmc.2007.05.028]

Source

Source(1):

• Scientific Literature