DDD01300319

ID: ALA3492562

Chembl Id: CHEMBL3492562

PubChem CID: 72119561

Max Phase: Preclinical

Molecular Formula: C18H19N5O2

Molecular Weight: 337.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(CN3CCc4nn(C)c(=O)cc4C3)o2)cc1

Standard InChI:  InChI=1S/C18H19N5O2/c1-12-3-5-13(6-4-12)18-20-19-16(25-18)11-23-8-7-15-14(10-23)9-17(24)22(2)21-15/h3-6,9H,7-8,10-11H2,1-2H3

Standard InChI Key:  NIGBFSOYSHLYND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492562

   2-methyl-6-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-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: 337.38

Molecular Weight (Monoisotopic): 337.1539

AlogP: 1.70

#Rotatable Bonds: 3

Polar Surface Area: 77.05

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.26

CX LogP: 1.01

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -2.00

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