DDD01295574

ID: ALA3487848

Chembl Id: CHEMBL3487848

PubChem CID: 17225260

Max Phase: Preclinical

Molecular Formula: C15H22ClNO4S

Molecular Weight: 347.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OCCCNC(=O)CS(=O)(=O)Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H22ClNO4S/c1-12(2)21-9-3-8-17-15(18)11-22(19,20)10-13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,17,18)

Standard InChI Key:  YFAIDZMRVKTFST-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487848

   2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide

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: 347.86

Molecular Weight (Monoisotopic): 347.0958

AlogP: 2.19

#Rotatable Bonds: 9

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.57

CX Basic pKa: ┄

CX LogP: 1.32

CX LogD: 1.29

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -1.80

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