ID: ALA3287148

Max Phase: Preclinical

Molecular Formula: C19H26ClN5O2

Molecular Weight: 355.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCOc1ccc(C(=N)N)cc1)CCOc1ccc(C(=N)N)cc1.Cl

Standard InChI:  InChI=1S/C19H25N5O2.ClH/c1-24(10-12-25-16-6-2-14(3-7-16)18(20)21)11-13-26-17-8-4-15(5-9-17)19(22)23;/h2-9H,10-13H2,1H3,(H3,20,21)(H3,22,23);1H

Standard InChI Key:  HTQQJZILAFYAJN-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: 355.44

Molecular Weight (Monoisotopic): 355.2008

AlogP: 1.64

#Rotatable Bonds: 10

Polar Surface Area: 121.44

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 12.12

CX LogP: 1.32

CX LogD: -4.61

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -0.48

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