DDD01304977

ID: ALA3497178

Chembl Id: CHEMBL3497178

PubChem CID: 56778230

Max Phase: Preclinical

Molecular Formula: C16H23N5O

Molecular Weight: 301.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1CN(C)CC1CCCN1c1cccnn1

Standard InChI:  InChI=1S/C16H23N5O/c1-12-15(13(2)22-19-12)11-20(3)10-14-6-5-9-21(14)16-7-4-8-17-18-16/h4,7-8,14H,5-6,9-11H2,1-3H3

Standard InChI Key:  LZBXHEDKFULWAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497178

   N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine

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: 301.39

Molecular Weight (Monoisotopic): 301.1903

AlogP: 2.18

#Rotatable Bonds: 5

Polar Surface Area: 58.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.82

CX LogP: 1.38

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -2.10

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