DDD01295688

ID: ALA3487961

Chembl Id: CHEMBL3487961

PubChem CID: 53542192

Max Phase: Preclinical

Molecular Formula: C17H20N4O2S

Molecular Weight: 344.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCCn1c(NC(=O)c2cnc(C)s2)nc2ccccc21

Standard InChI:  InChI=1S/C17H20N4O2S/c1-3-23-10-6-9-21-14-8-5-4-7-13(14)19-17(21)20-16(22)15-11-18-12(2)24-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,19,20,22)

Standard InChI Key:  WNVRDAXZHDOFRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487961

   N-[1-(3-ethoxypropyl)benzimidazol-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

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: 344.44

Molecular Weight (Monoisotopic): 344.1307

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.33

CX Basic pKa: 2.26

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -2.13

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