DDD01300189

ID: ALA3492433

Chembl Id: CHEMBL3492433

PubChem CID: 45822117

Max Phase: Preclinical

Molecular Formula: C14H21N3O3S

Molecular Weight: 311.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)NCc1ccc(N2CCCC2)nc1)S(C)(=O)=O

Standard InChI:  InChI=1S/C14H21N3O3S/c1-11(21(2,19)20)14(18)16-10-12-5-6-13(15-9-12)17-7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,18)

Standard InChI Key:  QPCXRRWIGAVGBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492433

   2-methylsulfonyl-N-[(6-pyrrolidin-1-ylpyridin-3-yl)methyl]propanamide

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: 311.41

Molecular Weight (Monoisotopic): 311.1304

AlogP: 0.73

#Rotatable Bonds: 5

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: 6.11

CX LogP: 0.23

CX LogD: 0.20

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -2.18

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