DDD01303162

ID: ALA3495380

Chembl Id: CHEMBL3495380

PubChem CID: 53613523

Max Phase: Preclinical

Molecular Formula: C18H26N4O2S

Molecular Weight: 362.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCCCCC1C1CCN(c2ncccc2C#N)CC1

Standard InChI:  InChI=1S/C18H26N4O2S/c1-25(23,24)22-11-4-2-3-7-17(22)15-8-12-21(13-9-15)18-16(14-19)6-5-10-20-18/h5-6,10,15,17H,2-4,7-9,11-13H2,1H3

Standard InChI Key:  PNWLYWSPKIXPAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3495380

   2-[4-(1-Methylsulfonylazepan-2-yl)piperidin-1-yl]pyridine-3-carbonitrile

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: 362.50

Molecular Weight (Monoisotopic): 362.1776

AlogP: 2.37

#Rotatable Bonds: 3

Polar Surface Area: 77.30

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.85

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -1.63

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