DDD01302259

ID: ALA3494483

Chembl Id: CHEMBL3494483

PubChem CID: 53505692

Max Phase: Preclinical

Molecular Formula: C15H22FN3O3S

Molecular Weight: 343.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)NC1CCN(C(=O)NCCc2ccccc2F)CC1

Standard InChI:  InChI=1S/C15H22FN3O3S/c1-23(21,22)18-13-7-10-19(11-8-13)15(20)17-9-6-12-4-2-3-5-14(12)16/h2-5,13,18H,6-11H2,1H3,(H,17,20)

Standard InChI Key:  FRRXGXLKPBKACL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3494483

   N-[2-(2-fluorophenyl)ethyl]-4-(methanesulfonamido)piperidine-1-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: 343.42

Molecular Weight (Monoisotopic): 343.1366

AlogP: 1.09

#Rotatable Bonds: 5

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.52

CX Basic pKa: ┄

CX LogP: -0.01

CX LogD: -0.01

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -2.16

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