ID: ALA3287381

Max Phase: Preclinical

Molecular Formula: C26H39ClN4O2S

Molecular Weight: 470.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNC(=N)c1ccc(OCCSCCOc2ccc(C(=N)NCCCC)cc2)cc1.Cl

Standard InChI:  InChI=1S/C26H38N4O2S.ClH/c1-3-5-15-29-25(27)21-7-11-23(12-8-21)31-17-19-33-20-18-32-24-13-9-22(10-14-24)26(28)30-16-6-4-2;/h7-14H,3-6,15-20H2,1-2H3,(H2,27,29)(H2,28,30);1H

Standard InChI Key:  WBDRXGMNLULVFR-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: 470.68

Molecular Weight (Monoisotopic): 470.2715

AlogP: 5.31

#Rotatable Bonds: 16

Polar Surface Area: 90.22

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 12.00

CX LogP: 5.04

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: -0.56

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