ID: ALA3287161

Max Phase: Preclinical

Molecular Formula: C28H35ClN6O7S

Molecular Weight: 598.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=N)N)ccc1OCCN(CCOc1ccc(C(=N)N)cc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1.Cl

Standard InChI:  InChI=1S/C28H34N6O7S.ClH/c1-18(35)33-21-6-8-22(9-7-21)42(36,37)34(12-14-40-23-10-4-19(27(29)30)16-25(23)38-2)13-15-41-24-11-5-20(28(31)32)17-26(24)39-3;/h4-11,16-17H,12-15H2,1-3H3,(H3,29,30)(H3,31,32)(H,33,35);1H

Standard InChI Key:  RRYCQHXGTOLJMJ-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: 598.68

Molecular Weight (Monoisotopic): 598.2210

AlogP: 2.38

#Rotatable Bonds: 15

Polar Surface Area: 203.14

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.48

CX Basic pKa: 11.79

CX LogP: 0.94

CX LogD: -3.73

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -0.91

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