DDD01298363

ID: ALA3490610

Chembl Id: CHEMBL3490610

PubChem CID: 53552938

Max Phase: Preclinical

Molecular Formula: C16H22N4OS

Molecular Weight: 318.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(C(=O)N2CCC(c3nncn3CC)CC2)s1

Standard InChI:  InChI=1S/C16H22N4OS/c1-3-13-5-6-14(22-13)16(21)20-9-7-12(8-10-20)15-18-17-11-19(15)4-2/h5-6,11-12H,3-4,7-10H2,1-2H3

Standard InChI Key:  ZMXRCFSNBGDWJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3490610

   (5-Ethylthiophen-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: 2.94

#Rotatable Bonds: 4

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: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -2.31

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