ID: ALA3108841

Max Phase: Preclinical

Molecular Formula: C19H17Cl2N3O4S

Molecular Weight: 454.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NS(=O)(=O)Cc2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1

Standard InChI:  InChI=1S/C19H17Cl2N3O4S/c1-12-8-18(23-28-12)24-29(26,27)11-13-2-5-15(6-3-13)22-19(25)10-14-4-7-16(20)17(21)9-14/h2-9H,10-11H2,1H3,(H,22,25)(H,23,24)

Standard InChI Key:  AHSRQPISLJBYRW-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: 454.33

Molecular Weight (Monoisotopic): 453.0317

AlogP: 4.41

#Rotatable Bonds: 7

Polar Surface Area: 101.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.53

CX Basic pKa: 0.42

CX LogP: 3.66

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -2.21

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