ID: ALA2414247

Max Phase: Preclinical

Molecular Formula: C22H48NO4P

Molecular Weight: 421.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCOP(=O)([O-])OCCC[N+](C)(C)C

Standard InChI:  InChI=1S/C22H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-28(24,25)27-22-19-20-23(2,3)4/h5-22H2,1-4H3

Standard InChI Key:  WIWXVPHATMUPGK-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: 421.60

Molecular Weight (Monoisotopic): 421.3321

AlogP: 6.07

#Rotatable Bonds: 21

Polar Surface Area: 58.59

Molecular Species: ACID

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.94

CX Basic pKa:

CX LogP: 2.31

CX LogD: 4.33

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.13

Np Likeness Score: 0.36

References

1. Lukáč M, Mrva M, Garajová M, Mojžišová G, Varinská L, Mojžiš J, Sabol M, Kubincová J, Haragová H, Ondriska F, Devínsky F..  (2013)  Synthesis, self-aggregation and biological properties of alkylphosphocholine and alkylphosphohomocholine derivatives of cetyltrimethylammonium bromide, cetylpyridinium bromide, benzalkonium bromide (C16) and benzethonium chloride.,  66  [PMID:23792315] [10.1016/j.ejmech.2013.05.033]

Source

Source(1):

• Scientific Literature