DDD01299424

ID: ALA3491669

Chembl Id: CHEMBL3491669

PubChem CID: 45819880

Max Phase: Preclinical

Molecular Formula: C14H20N4OS

Molecular Weight: 292.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Cn1cccn1)NC(=O)Cc1csc(C(C)C)n1

Standard InChI:  InChI=1S/C14H20N4OS/c1-10(2)14-17-12(9-20-14)7-13(19)16-11(3)8-18-6-4-5-15-18/h4-6,9-11H,7-8H2,1-3H3,(H,16,19)

Standard InChI Key:  BLKGBPJTUSVMDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3491669

   2-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(1-pyrazol-1-ylpropan-2-yl)acetamide

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: 292.41

Molecular Weight (Monoisotopic): 292.1358

AlogP: 2.21

#Rotatable Bonds: 6

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.96

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -2.87

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