DDD01305083

ID: ALA3497284

Chembl Id: CHEMBL3497284

PubChem CID: 72119496

Max Phase: Preclinical

Molecular Formula: C15H15N5O3

Molecular Weight: 313.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccco3)o1)CC2

Standard InChI:  InChI=1S/C15H15N5O3/c1-19-14(21)7-10-8-20(5-4-11(10)18-19)9-13-16-17-15(23-13)12-3-2-6-22-12/h2-3,6-7H,4-5,8-9H2,1H3

Standard InChI Key:  SOZAHUYRIFMWSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497284

   6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-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: 313.32

Molecular Weight (Monoisotopic): 313.1175

AlogP: 0.98

#Rotatable Bonds: 3

Polar Surface Area: 90.19

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.04

CX LogP: -0.45

CX LogD: -0.47

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -2.34

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