ID: ALA3287156

Max Phase: Preclinical

Molecular Formula: C23H33ClN4O6

Molecular Weight: 460.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=N)N)cc(OC)c1OCCCCCOc1c(OC)cc(C(=N)N)cc1OC.Cl

Standard InChI:  InChI=1S/C23H32N4O6.ClH/c1-28-16-10-14(22(24)25)11-17(29-2)20(16)32-8-6-5-7-9-33-21-18(30-3)12-15(23(26)27)13-19(21)31-4;/h10-13H,5-9H2,1-4H3,(H3,24,25)(H3,26,27);1H

Standard InChI Key:  KGDKGEOCAFUARS-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: 460.53

Molecular Weight (Monoisotopic): 460.2322

AlogP: 2.92

#Rotatable Bonds: 14

Polar Surface Area: 155.12

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.47

CX LogP: 1.69

CX LogD: -3.10

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: 0.08

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