DDD01298332

ID: ALA3490579

Chembl Id: CHEMBL3490579

PubChem CID: 53554676

Max Phase: Preclinical

Molecular Formula: C16H22N4OS

Molecular Weight: 318.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cnnc1C1CCN(C(=O)c2cc(C)c(C)s2)CC1

Standard InChI:  InChI=1S/C16H22N4OS/c1-4-19-10-17-18-15(19)13-5-7-20(8-6-13)16(21)14-9-11(2)12(3)22-14/h9-10,13H,4-8H2,1-3H3

Standard InChI Key:  FJTCGTZOXKQQRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3490579

   (4,5-Dimethylthiophen-2-yl)-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

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: 318.45

Molecular Weight (Monoisotopic): 318.1514

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -2.18

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