DDD01305059

ID: ALA3497260

Chembl Id: CHEMBL3497260

PubChem CID: 38303999

Max Phase: Preclinical

Molecular Formula: C14H17N3O5S

Molecular Weight: 339.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1cc(C)on1

Standard InChI:  InChI=1S/C14H17N3O5S/c1-9-6-10(16-22-9)8-17(2)14(18)12-7-11(23(15,19)20)4-5-13(12)21-3/h4-7H,8H2,1-3H3,(H2,15,19,20)

Standard InChI Key:  FDAMSIKGTYZIFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497260

   2-methoxy-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-sulfamoylbenzamide

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: 339.37

Molecular Weight (Monoisotopic): 339.0889

AlogP: 0.91

#Rotatable Bonds: 5

Polar Surface Area: 115.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.23

CX Basic pKa: ┄

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -2.43

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