ID: ALA2435556

Max Phase: Preclinical

Molecular Formula: C32H47BrN2O

Molecular Weight: 475.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCn1c(-c2cc[n+](CCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-]

Standard InChI:  InChI=1S/C32H47N2O.BrH/c1-3-5-7-9-11-13-17-23-33-25-21-28(22-26-33)31-27-32(35)29-19-15-16-20-30(29)34(31)24-18-14-12-10-8-6-4-2;/h15-16,19-22,25-27H,3-14,17-18,23-24H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  ZBHTVNUECJZJLM-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: 475.74

Molecular Weight (Monoisotopic): 475.3683

AlogP: 8.46

#Rotatable Bonds: 17

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: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: -0.26

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