ID: ALA3108842

Max Phase: Preclinical

Molecular Formula: C18H17N3O4S

Molecular Weight: 371.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1

Standard InChI:  InChI=1S/C18H17N3O4S/c1-13-11-17(20-25-13)21-26(23,24)16-9-7-15(8-10-16)19-18(22)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,22)(H,20,21)

Standard InChI Key:  SAKCVBSZNULADI-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: 371.42

Molecular Weight (Monoisotopic): 371.0940

AlogP: 2.97

#Rotatable Bonds: 6

Polar Surface Area: 101.30

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.88

CX Basic pKa: 0.38

CX LogP: 2.69

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -2.16

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