ID: ALA2435648

Max Phase: Preclinical

Molecular Formula: C26H35BrN2O

Molecular Weight: 391.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCn1c(-c2cc[n+](CCCCCC)cc2)cc(=O)c2ccccc21.[Br-]

Standard InChI:  InChI=1S/C26H35N2O.BrH/c1-3-5-7-11-17-27-19-15-22(16-20-27)25-21-26(29)23-13-9-10-14-24(23)28(25)18-12-8-6-4-2;/h9-10,13-16,19-21H,3-8,11-12,17-18H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  TWEJIRFDIOSCLH-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: 391.58

Molecular Weight (Monoisotopic): 391.2744

AlogP: 6.12

#Rotatable Bonds: 11

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: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -0.31

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