ID: ALA2435647

Max Phase: Preclinical

Molecular Formula: C44H71BrN2O

Molecular Weight: 644.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-]

Standard InChI:  InChI=1S/C44H71N2O.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-45-37-33-40(34-38-45)43-39-44(47)41-31-27-28-32-42(41)46(43)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-28,31-34,37-39H,3-26,29-30,35-36H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  HSQATNJIECIUKQ-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: 644.07

Molecular Weight (Monoisotopic): 643.5561

AlogP: 13.14

#Rotatable Bonds: 29

Polar Surface Area: 25.88

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.93

CX LogP: 10.35

CX LogD: 10.35

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.05

Np Likeness Score: -0.19

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