DDD01304027

ID: ALA3496241

Chembl Id: CHEMBL3496241

PubChem CID: 45817967

Max Phase: Preclinical

Molecular Formula: C17H23N3O2S

Molecular Weight: 333.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(CN3CCC(C(=O)N(C)C)CC3)cs2)o1

Standard InChI:  InChI=1S/C17H23N3O2S/c1-12-4-5-15(22-12)16-18-14(11-23-16)10-20-8-6-13(7-9-20)17(21)19(2)3/h4-5,11,13H,6-10H2,1-3H3

Standard InChI Key:  NQOOPCVSQSSUJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3496241

   N,N-dimethyl-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]piperidine-4-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: 333.46

Molecular Weight (Monoisotopic): 333.1511

AlogP: 3.01

#Rotatable Bonds: 4

Polar Surface Area: 49.58

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.83

CX LogP: 1.65

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -2.35

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