DDD01305058

ID: ALA3497259

Chembl Id: CHEMBL3497259

PubChem CID: 32270002

Max Phase: Preclinical

Molecular Formula: C14H13NO7S2

Molecular Weight: 371.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)COc1cccc(NS(=O)(=O)c2cc(C(=O)O)cs2)c1

Standard InChI:  InChI=1S/C14H13NO7S2/c1-21-12(16)7-22-11-4-2-3-10(6-11)15-24(19,20)13-5-9(8-23-13)14(17)18/h2-6,8,15H,7H2,1H3,(H,17,18)

Standard InChI Key:  MKOVVYPEKLSKIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497259

   5-[[3-(2-Methoxy-2-oxoethoxy)phenyl]sulfamoyl]thiophene-3-carboxylic 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: 371.39

Molecular Weight (Monoisotopic): 371.0133

AlogP: 1.80

#Rotatable Bonds: 7

Polar Surface Area: 119.00

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.51

CX Basic pKa: ┄

CX LogP: 1.53

CX LogD: -2.61

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.70

References

1. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]

2. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

4. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  6  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]

Source

Source(2):

• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data