DDD01305093

ID: ALA3497294

Chembl Id: CHEMBL3497294

PubChem CID: 53609665

Max Phase: Preclinical

Molecular Formula: C16H18N4OS

Molecular Weight: 314.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nc(CNCCn3cccn3)cs2)c1

Standard InChI:  InChI=1S/C16H18N4OS/c1-21-15-5-2-4-13(10-15)16-19-14(12-22-16)11-17-7-9-20-8-3-6-18-20/h2-6,8,10,12,17H,7,9,11H2,1H3

Standard InChI Key:  ICEXQKWUPVLZSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497294

   N-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

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: 314.41

Molecular Weight (Monoisotopic): 314.1201

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 51.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.44

CX LogP: 2.37

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -2.72

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