DDD01036140

ID: ALA3444436

Chembl Id: CHEMBL3444436

PubChem CID: 52995608

Max Phase: Preclinical

Molecular Formula: C13H11Cl2N3OS

Molecular Weight: 328.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc2c(s1)C(c1c(Cl)cccc1Cl)CC(=O)N2

Standard InChI:  InChI=1S/C13H11Cl2N3OS/c1-16-13-18-12-11(20-13)6(5-9(19)17-12)10-7(14)3-2-4-8(10)15/h2-4,6H,5H2,1H3,(H,16,18)(H,17,19)

Standard InChI Key:  SBTJFNYPCIJVAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3444436

   7-(2,6-dichlorophenyl)-2-(methylamino)-6,7-dihydrothiazolo[4,5-b]pyridin-5(4H)-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: 328.22

Molecular Weight (Monoisotopic): 327.0000

AlogP: 3.97

#Rotatable Bonds: 2

Polar Surface Area: 54.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 0.20

CX LogP: 3.69

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.11

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