ID: ALA3108832

Max Phase: Preclinical

Molecular Formula: C17H19Cl2N3O4S

Molecular Weight: 432.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1

Standard InChI:  InChI=1S/C17H19Cl2N3O4S/c1-11-8-16(20-26-11)21-27(24,25)13-4-6-22(7-5-13)17(23)10-12-2-3-14(18)15(19)9-12/h2-3,8-9,13H,4-7,10H2,1H3,(H,20,21)

Standard InChI Key:  HFVJZFXVBPWOTF-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: 432.33

Molecular Weight (Monoisotopic): 431.0473

AlogP: 3.27

#Rotatable Bonds: 5

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.55

CX Basic pKa: 0.42

CX LogP: 2.11

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.93

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