DDD01301061

ID: ALA3493297

Chembl Id: CHEMBL3493297

PubChem CID: 56816844

Max Phase: Preclinical

Molecular Formula: C15H20ClN3O2S

Molecular Weight: 341.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(Cl)s1)N1CCC(N2CCNC2=O)CC1

Standard InChI:  InChI=1S/C15H20ClN3O2S/c16-13-3-1-12(22-13)2-4-14(20)18-8-5-11(6-9-18)19-10-7-17-15(19)21/h1,3,11H,2,4-10H2,(H,17,21)

Standard InChI Key:  CNVYWTJSIZTPOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3493297

   1-[1-[3-(5-Chlorothiophen-2-yl)propanoyl]piperidin-4-yl]imidazolidin-2-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: 341.86

Molecular Weight (Monoisotopic): 341.0965

AlogP: 2.35

#Rotatable Bonds: 4

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.92

CX Basic pKa: ┄

CX LogP: 1.35

CX LogD: 1.35

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.85

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