ID: ALA3287160

Max Phase: Preclinical

Molecular Formula: C28H36ClN5O8S

Molecular Weight: 601.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=N)N)cc(OC)c1OCCN(CCOc1c(OC)cc(C(=N)N)cc1OC)S(=O)(=O)c1ccccc1.Cl

Standard InChI:  InChI=1S/C28H35N5O8S.ClH/c1-36-21-14-18(27(29)30)15-22(37-2)25(21)40-12-10-33(42(34,35)20-8-6-5-7-9-20)11-13-41-26-23(38-3)16-19(28(31)32)17-24(26)39-4;/h5-9,14-17H,10-13H2,1-4H3,(H3,29,30)(H3,31,32);1H

Standard InChI Key:  ASZUHXVKGMUEDR-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: 601.68

Molecular Weight (Monoisotopic): 601.2206

AlogP: 2.44

#Rotatable Bonds: 16

Polar Surface Area: 192.50

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 11.47

CX LogP: 1.52

CX LogD: -3.27

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.55

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