SID4257116

ID: ALA1610589

Chembl Id: CHEMBL1610589

PubChem CID: 1242007

Max Phase: Preclinical

Molecular Formula: C18H15NO7S

Molecular Weight: 389.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc12

Standard InChI:  InChI=1S/C18H15NO7S/c1-9(20)17-10(2)26-16-6-3-11(7-14(16)17)19-27(24,25)12-4-5-15(21)13(8-12)18(22)23/h3-8,19,21H,1-2H3,(H,22,23)

Standard InChI Key:  ZMGVJMAJHOSXOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1610589

   5-{[(3-Acetyl-2-methyl-1-benzofuran-5-yl)amino]sulfonyl}-2-hydroxybenzoic acid

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

Calculated Properties

Molecular Weight: 389.39

Molecular Weight (Monoisotopic): 389.0569

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 133.91

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.43

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: -1.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

2. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(2):

• PubChem BioAssays
• University of Dundee - T. cruzi data