ID: ALA2435555

Max Phase: Preclinical

Molecular Formula: C30H43BrN2O

Molecular Weight: 447.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCn1c(-c2cc[n+](CCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-]

Standard InChI:  InChI=1S/C30H43N2O.BrH/c1-3-5-7-9-11-15-21-31-23-19-26(20-24-31)29-25-30(33)27-17-13-14-18-28(27)32(29)22-16-12-10-8-6-4-2;/h13-14,17-20,23-25H,3-12,15-16,21-22H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  OLJOANICBKEDLW-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: 447.69

Molecular Weight (Monoisotopic): 447.3370

AlogP: 7.68

#Rotatable Bonds: 15

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: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -0.27

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