DDD01298101

ID: ALA3490348

Chembl Id: CHEMBL3490348

PubChem CID: 75403520

Max Phase: Preclinical

Molecular Formula: C17H16ClNO5S

Molecular Weight: 381.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1Cl)NS(=O)(=O)c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C17H16ClNO5S/c18-14-4-2-1-3-12(14)5-8-17(20)19-25(21,22)13-6-7-15-16(11-13)24-10-9-23-15/h1-4,6-7,11H,5,8-10H2,(H,19,20)

Standard InChI Key:  WMFHBIWWEJVFIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3490348

   3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide

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: 381.84

Molecular Weight (Monoisotopic): 381.0438

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 81.70

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.24

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -1.36

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