ID: ALA2435649

Max Phase: Preclinical

Molecular Formula: C28H39BrN2O

Molecular Weight: 419.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCn1c(-c2cc[n+](CCCCCCC)cc2)cc(=O)c2ccccc21.[Br-]

Standard InChI:  InChI=1S/C28H39N2O.BrH/c1-3-5-7-9-13-19-29-21-17-24(18-22-29)27-23-28(31)25-15-11-12-16-26(25)30(27)20-14-10-8-6-4-2;/h11-12,15-18,21-23H,3-10,13-14,19-20H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  DDDOBYMDCNHGLS-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: 419.63

Molecular Weight (Monoisotopic): 419.3057

AlogP: 6.90

#Rotatable Bonds: 13

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: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.22

Np Likeness Score: -0.29

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