ID: ALA3108836

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O3S

Molecular Weight: 426.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1

Standard InChI:  InChI=1S/C18H17Cl2N3O3S/c1-12-10-18(22-26-12)23-27(24,25)15-5-3-14(4-6-15)21-9-8-13-2-7-16(19)17(20)11-13/h2-7,10-11,21H,8-9H2,1H3,(H,22,23)

Standard InChI Key:  DLSFAJHHDXJOAO-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: 426.33

Molecular Weight (Monoisotopic): 425.0368

AlogP: 4.75

#Rotatable Bonds: 7

Polar Surface Area: 84.23

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.15

CX Basic pKa: 2.97

CX LogP: 4.31

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.98

References

1. Brimacombe KR, Walsh MJ, Liu L, Vásquez-Valdivieso MG, Morgan HP, McNae I, Fothergill-Gilmore LA, Michels PA, Auld DS, Simeonov A, Walkinshaw MD, Shen M, Boxer MB..  (2014)  Identification of ML251, a Potent Inhibitor of T. brucei and T. cruzi Phosphofructokinase.,  5  (1): [PMID:24900769] [10.1021/ml400259d]

2. Miana GE, Ribone SR, Vera DMA, Sánchez-Moreno M, Mazzieri MR, Quevedo MA..  (2019)  Design, synthesis and molecular docking studies of novel N-arylsulfonyl-benzimidazoles with anti Trypanosoma cruzi activity.,  165  [PMID:30641409] [10.1016/j.ejmech.2019.01.013]

Source

Source(1):

• Scientific Literature