DDD01302821

ID: ALA3495041

Chembl Id: CHEMBL3495041

PubChem CID: 71935413

Max Phase: Preclinical

Molecular Formula: C16H16N4O2S

Molecular Weight: 328.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCc2ccc(NC(=O)C3CCCN3c3nccs3)cc21

Standard InChI:  InChI=1S/C16H16N4O2S/c21-14-12-8-11(4-3-10(12)9-18-14)19-15(22)13-2-1-6-20(13)16-17-5-7-23-16/h3-5,7-8,13H,1-2,6,9H2,(H,18,21)(H,19,22)

Standard InChI Key:  QGNWRIQWBFMMEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3495041

   N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-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: 328.40

Molecular Weight (Monoisotopic): 328.0994

AlogP: 1.99

#Rotatable Bonds: 3

Polar Surface Area: 74.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.85

CX Basic pKa: 3.09

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.59

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