ID: ALA2435652

Max Phase: Preclinical

Molecular Formula: C24H31BrN2O

Molecular Weight: 363.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCn1c(-c2cc[n+](CCCCC)cc2)cc(=O)c2ccccc21.[Br-]

Standard InChI:  InChI=1S/C24H31N2O.BrH/c1-3-5-9-15-25-17-13-20(14-18-25)23-19-24(27)21-11-7-8-12-22(21)26(23)16-10-6-4-2;/h7-8,11-14,17-19H,3-6,9-10,15-16H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  QGWGHEQDJITSHB-UHFFFAOYSA-M

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: 363.53

Molecular Weight (Monoisotopic): 363.2431

AlogP: 5.34

#Rotatable Bonds: 9

Polar Surface Area: 25.88

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.93

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -0.38

References

1. Kahriman N, Yaylı B, Aktaş A, Iskefiyeli Z, Beriş FŞ, Yaylı N..  (2013)  Synthesis, antibacterial and antioxidant activities of new 1-alkyl-4-(1-alkyl-4-oxo-1,4-dihydroquinolin-2-yl)pyridinium bromides.,  69  [PMID:24077525] [10.1016/j.ejmech.2013.08.050]

Source

Source(1):

• Scientific Literature