DDD01301886

ID: ALA3494114

Chembl Id: CHEMBL3494114

PubChem CID: 47038415

Max Phase: Preclinical

Molecular Formula: C16H18N6

Molecular Weight: 294.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(CNc2cncc(-n3cccn3)n2)cc1

Standard InChI:  InChI=1S/C16H18N6/c1-21(2)14-6-4-13(5-7-14)10-18-15-11-17-12-16(20-15)22-9-3-8-19-22/h3-9,11-12H,10H2,1-2H3,(H,18,20)

Standard InChI Key:  LMBGLFALFIZSHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3494114

   N-[[4-(dimethylamino)phenyl]methyl]-6-pyrazol-1-ylpyrazin-2-amine

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: 294.36

Molecular Weight (Monoisotopic): 294.1593

AlogP: 2.34

#Rotatable Bonds: 5

Polar Surface Area: 58.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.85

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -2.46

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