DDD01304392

ID: ALA3496605

Chembl Id: CHEMBL3496605

PubChem CID: 72119479

Max Phase: Preclinical

Molecular Formula: C19H20N4O2

Molecular Weight: 336.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(CN3CCc4nn(C)c(=O)cc4C3)co2)cc1

Standard InChI:  InChI=1S/C19H20N4O2/c1-13-3-5-14(6-4-13)19-20-16(12-25-19)11-23-8-7-17-15(10-23)9-18(24)22(2)21-17/h3-6,9,12H,7-8,10-11H2,1-2H3

Standard InChI Key:  VZZHOHFVKLZAAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3496605

   2-methyl-6-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one

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: 336.40

Molecular Weight (Monoisotopic): 336.1586

AlogP: 2.30

#Rotatable Bonds: 3

Polar Surface Area: 64.16

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.41

CX LogP: 1.97

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.82

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