DDD01304136

ID: ALA3496349

Chembl Id: CHEMBL3496349

PubChem CID: 136015083

Max Phase: Preclinical

Molecular Formula: C14H13NO4S

Molecular Weight: 291.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(/C=C/c2ncc(C(=O)O)s2)ccc1O

Standard InChI:  InChI=1S/C14H13NO4S/c1-2-19-11-7-9(3-5-10(11)16)4-6-13-15-8-12(20-13)14(17)18/h3-8,16H,2H2,1H3,(H,17,18)/b6-4+

Standard InChI Key:  PRTKARQZWFCOMN-GQCTYLIASA-N

Alternative Forms

1. Parent:

   

   ALA3496349

   ---

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: 291.33

Molecular Weight (Monoisotopic): 291.0565

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 79.65

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.24

CX Basic pKa: 0.65

CX LogP: 2.88

CX LogD: -0.56

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -0.34

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