ID: ALA4853632

Max Phase: Preclinical

Molecular Formula: C34H62ClN3O3

Molecular Weight: 560.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-]

Standard InChI:  InChI=1S/C34H61N3O3.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32(38)35-24-22-25-37(5,6)27-30-26-36-29(2)33-31(30)28-39-34(3,4)40-33;/h26H,7-25,27-28H2,1-6H3;1H

Standard InChI Key:  XLHSDOPWXYOOOP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 560.89

Molecular Weight (Monoisotopic): 560.4786

AlogP: 8.38

#Rotatable Bonds: 22

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.73

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: 0.11

References

1. Sapozhnikov SV, Sabirova AE, Shtyrlin NV, Druk AY, Agafonova MN, Chirkova MN, Kazakova RR, Grishaev DY, Nikishova TV, Krylova ES, Nikitina EV, Kayumov AR, Shtyrlin YG..  (2021)  Design, synthesis, antibacterial activity and toxicity of novel quaternary ammonium compounds based on pyridoxine and fatty acids.,  211  [PMID:33385851] [10.1016/j.ejmech.2020.113100]

Source

Source(1):

• Scientific Literature