ID: ALA572261

Max Phase: Preclinical

Molecular Formula: C26H58Br2N2

Molecular Weight: 398.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCC.[Br-].[Br-]

Standard InChI:  InChI=1S/C26H58N2.2BrH/c1-7-9-11-13-15-17-19-21-23-27(3,4)25-26-28(5,6)24-22-20-18-16-14-12-10-8-2;;/h7-26H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  PHENWYHGWCTCFW-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: 398.76

Molecular Weight (Monoisotopic): 398.4589

AlogP: 7.42

#Rotatable Bonds: 21

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.13

CX LogD: -0.13

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.14

Np Likeness Score: 0.25

References

1. Lukác M, Mrva M, Fischer-Fodor E, Lacko I, Bukovský M, Miklásová N, Ondriska F, Devínsky F..  (2009)  Synthesis and biological activity of dialkylphosphocholines.,  19  (22): [PMID:19818608] [10.1016/j.bmcl.2009.09.079]

2. Black JW, Jennings MC, Azarewicz J, Paniak TJ, Grenier MC, Wuest WM, Minbiole KP..  (2014)  TMEDA-derived biscationic amphiphiles: An economical preparation of potent antibacterial agents.,  24  (1): [PMID:24345449] [10.1016/j.bmcl.2013.11.070]

Source

Source(1):

• Scientific Literature