ID: ALA228000

Max Phase: Preclinical

Molecular Formula: C26H44Br2N4

Molecular Weight: 412.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C26H44N4.2BrH/c1-27(2)25-15-21-29(22-16-25)19-13-11-9-7-5-6-8-10-12-14-20-30-23-17-26(18-24-30)28(3)4;;/h15-18,21-24H,5-14,19-20H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  SRYRXSJEWKGQSC-UHFFFAOYSA-L

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: 412.67

Molecular Weight (Monoisotopic): 412.3555

AlogP: 4.99

#Rotatable Bonds: 15

Polar Surface Area: 14.24

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.43

CX LogP: -2.20

CX LogD: -2.20

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -0.24

References

1. Ng CK, Singhal V, Widmer F, Wright LC, Sorrell TC, Jolliffe KA..  (2007)  Synthesis, antifungal and haemolytic activity of a series of bis(pyridinium)alkanes.,  15  (10): [PMID:17383187] [10.1016/j.bmc.2007.03.018]

2. Trousil S, Carroll L, Kalusa A, Aberg O, Kaliszczak M, Aboagye EO..  (2013)  Design of symmetrical and nonsymmetrical N,N-dimethylaminopyridine derivatives as highly potent choline kinase alpha inhibitors.,  4  (4): [PMID:24976941] [10.1039/c3md00068k]

Source

Source(1):

• Scientific Literature