ID: ALA3287162

Max Phase: Preclinical

Molecular Formula: C28H37ClN6O8S

Molecular Weight: 616.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=N)N)cc(OC)c1OCCN(CCOc1c(OC)cc(C(=N)N)cc1OC)S(=O)(=O)c1ccc(N)cc1.Cl

Standard InChI:  InChI=1S/C28H36N6O8S.ClH/c1-37-21-13-17(27(30)31)14-22(38-2)25(21)41-11-9-34(43(35,36)20-7-5-19(29)6-8-20)10-12-42-26-23(39-3)15-18(28(32)33)16-24(26)40-4;/h5-8,13-16H,9-12,29H2,1-4H3,(H3,30,31)(H3,32,33);1H

Standard InChI Key:  NUDZKSKBKQMJTN-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: 616.70

Molecular Weight (Monoisotopic): 616.2315

AlogP: 2.02

#Rotatable Bonds: 16

Polar Surface Area: 218.52

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 11.47

CX LogP: 0.70

CX LogD: -4.10

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.09

Np Likeness Score: -0.50

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