ID: ALA441962

Max Phase: Preclinical

Molecular Formula: C27H58NO5PS

Molecular Weight: 539.80

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H58NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-26-27(31-5)25-33-34(29,30)32-23-22-28(2,3)4/h27H,6-26H2,1-5H3

Standard InChI Key:  MRBWTOADIJUJQN-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: 539.80

Molecular Weight (Monoisotopic): 539.3773

AlogP: 7.20

#Rotatable Bonds: 27

Polar Surface Area: 67.82

Molecular Species: ACID

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.86

CX Basic pKa:

CX LogP: 3.84

CX LogD: 5.86

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.06

Np Likeness Score: 0.38

References

1. Meyer KL, Marasco CJ, Morris-Natschke SL, Ishaq KS, Piantadosi C..  (1991)  In vitro evaluation of phosphocholine and quaternary ammonium containing lipids as novel anti-HIV agents.,  34  (4): [PMID:2016713] [10.1021/jm00108a021]

2. Morris-Natschke S, Surles JR, Daniel LW, Berens ME, Modest EJ, Piantadosi C..  (1986)  Synthesis of sulfur analogues of alkyl lysophospholipid and neoplastic cell growth inhibitory properties.,  29  (10): [PMID:3761326] [10.1021/jm00160a055]

Source

Source(1):

• Scientific Literature