ID: ALA3287383

Max Phase: Preclinical

Molecular Formula: C22H27ClN4O2S

Molecular Weight: 410.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.c1cc(C2=NCCN2)ccc1OCCSCCOc1ccc(C2=NCCN2)cc1

Standard InChI:  InChI=1S/C22H26N4O2S.ClH/c1-5-19(6-2-17(1)21-23-9-10-24-21)27-13-15-29-16-14-28-20-7-3-18(4-8-20)22-25-11-12-26-22;/h1-8H,9-16H2,(H,23,24)(H,25,26);1H

Standard InChI Key:  UNIBXWBKUYUYSI-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: 410.54

Molecular Weight (Monoisotopic): 410.1776

AlogP: 2.58

#Rotatable Bonds: 10

Polar Surface Area: 67.24

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.17

CX LogP: 2.49

CX LogD: -1.79

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -0.61

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