ID: ALA3287159

Max Phase: Preclinical

Molecular Formula: C26H32ClN5O6S

Molecular Weight: 541.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=N)N)ccc1OCCN(CCOc1ccc(C(=N)N)cc1OC)S(=O)(=O)c1ccccc1.Cl

Standard InChI:  InChI=1S/C26H31N5O6S.ClH/c1-34-23-16-18(25(27)28)8-10-21(23)36-14-12-31(38(32,33)20-6-4-3-5-7-20)13-15-37-22-11-9-19(26(29)30)17-24(22)35-2;/h3-11,16-17H,12-15H2,1-2H3,(H3,27,28)(H3,29,30);1H

Standard InChI Key:  GBBZBAWWZJQJRB-UHFFFAOYSA-N

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: 541.63

Molecular Weight (Monoisotopic): 541.1995

AlogP: 2.42

#Rotatable Bonds: 14

Polar Surface Area: 174.04

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 11.79

CX LogP: 1.84

CX LogD: -2.97

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.75

References

1. Maciejewska D, Żabiński J, Kaźmierczak P, Wójciuk K, Kruszewski M, Kruszewska H..  (2014)  In vitro screening of pentamidine analogs against bacterial and fungal strains.,  24  (13): [PMID:24830598] [10.1016/j.bmcl.2014.04.075]

Source

Source(1):

• Scientific Literature