ID: ALA5284694

Max Phase: Preclinical

Molecular Formula: C18H38BrNO2

Molecular Weight: 300.51

Representations

Canonical SMILES:  CCCCCCCCCCCC[N+]1(CCO)CCOCC1.[Br-]

Standard InChI:  InChI=1S/C18H38NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-16-20)14-17-21-18-15-19;/h20H,2-18H2,1H3;1H/q+1;/p-1

Standard InChI Key:  OFMCRYHMBBYGGT-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 300.51

Molecular Weight (Monoisotopic): 300.2897

AlogP: 3.75

#Rotatable Bonds: 13

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa:

CX LogP: 0.00

CX LogD: 0.00

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.41

Np Likeness Score: 0.21

References

1. Soukup O, Benkova M, Dolezal R, Sleha R, Malinak D, Salajkova S, Markova A, Hympanova M, Prchal L, Ryskova L, Hobzova L, Sepčić K, Gunde-Cimerman N, Korabecny J, Jun D, Bostikova V, Bostik P, Marek J..  (2020)  The wide-spectrum antimicrobial effect of novel N-alkyl monoquaternary ammonium salts and their mixtures; the QSAR study against bacteria.,  206  [PMID:32853858] [10.1016/j.ejmech.2020.112584]

Source

Source(1):

• Scientific Literature