DDD01036112

ID: ALA3444410

Chembl Id: CHEMBL3444410

PubChem CID: 16764662

Max Phase: Preclinical

Molecular Formula: C14H15N3O3S

Molecular Weight: 305.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C2CC(=O)Nc3nc(N)sc32)c1OC

Standard InChI:  InChI=1S/C14H15N3O3S/c1-19-9-5-3-4-7(11(9)20-2)8-6-10(18)16-13-12(8)21-14(15)17-13/h3-5,8H,6H2,1-2H3,(H2,15,17)(H,16,18)

Standard InChI Key:  AOHMSQUIYJCECI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3444410

   2-Amino-7-(2,3-dimethoxyphenyl)-4H,5H,6H,7H-[1,3]thiazolo[4,5-B]pyridin-5-one

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: 305.36

Molecular Weight (Monoisotopic): 305.0834

AlogP: 2.22

#Rotatable Bonds: 3

Polar Surface Area: 86.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 1.30

CX LogP: 1.86

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.59

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