DDD01295558

ID: ALA3487832

Chembl Id: CHEMBL3487832

PubChem CID: 53575257

Max Phase: Preclinical

Molecular Formula: C13H20N6O

Molecular Weight: 276.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nnc(CN2CCCCC2Cn2cncn2)o1

Standard InChI:  InChI=1S/C13H20N6O/c1-2-12-16-17-13(20-12)8-18-6-4-3-5-11(18)7-19-10-14-9-15-19/h9-11H,2-8H2,1H3

Standard InChI Key:  ZTFKCPJBSMBWRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3487832

   2-Ethyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole

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: 276.34

Molecular Weight (Monoisotopic): 276.1699

AlogP: 1.28

#Rotatable Bonds: 5

Polar Surface Area: 72.87

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.40

CX LogP: 0.25

CX LogD: 0.21

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: -2.02

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