DDD01298118

ID: ALA3490365

Chembl Id: CHEMBL3490365

PubChem CID: 56779506

Max Phase: Preclinical

Molecular Formula: C17H23N3O2

Molecular Weight: 301.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(CC2CCCN2C(=O)CCc2ccco2)n1

Standard InChI:  InChI=1S/C17H23N3O2/c1-13-11-14(2)20(18-13)12-15-5-3-9-19(15)17(21)8-7-16-6-4-10-22-16/h4,6,10-11,15H,3,5,7-9,12H2,1-2H3

Standard InChI Key:  PLTVTEWUUGGBAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3490365

   1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-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: 301.39

Molecular Weight (Monoisotopic): 301.1790

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 51.27

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.84

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.98

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