DDD01300248

ID: ALA3492492

Chembl Id: CHEMBL3492492

PubChem CID: 53603957

Max Phase: Preclinical

Molecular Formula: C15H23N5S

Molecular Weight: 305.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(CN2CCCC(Cn3cncn3)C2)cs1

Standard InChI:  InChI=1S/C15H23N5S/c1-12(2)15-18-14(9-21-15)8-19-5-3-4-13(6-19)7-20-11-16-10-17-20/h9-13H,3-8H2,1-2H3

Standard InChI Key:  SXPYYFXWYWBIKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492492

   2-Propan-2-yl-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole

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: 305.45

Molecular Weight (Monoisotopic): 305.1674

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 46.84

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.06

CX LogP: 2.07

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -2.36

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