DDD01303990

ID: ALA3496204

Chembl Id: CHEMBL3496204

PubChem CID: 72144196

Max Phase: Preclinical

Molecular Formula: C19H20N6O

Molecular Weight: 348.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)N2CCc3nnc(N)cc3C2)c(C)n1-c1cccnc1

Standard InChI:  InChI=1S/C19H20N6O/c1-12-8-16(13(2)25(12)15-4-3-6-21-10-15)19(26)24-7-5-17-14(11-24)9-18(20)23-22-17/h3-4,6,8-10H,5,7,11H2,1-2H3,(H2,20,23)

Standard InChI Key:  GWLFRZVFUDXHGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3496204

   (3-amino-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methanone

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: 348.41

Molecular Weight (Monoisotopic): 348.1699

AlogP: 2.06

#Rotatable Bonds: 2

Polar Surface Area: 89.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.20

CX LogP: 0.78

CX LogD: 0.77

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.83

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