DDD01305060

ID: ALA3497261

Chembl Id: CHEMBL3497261

PubChem CID: 33084918

Max Phase: Preclinical

Molecular Formula: C15H20N4O4

Molecular Weight: 320.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(=O)c2c(NC(=O)CN3CCC(O)CC3)oc(C)c12

Standard InChI:  InChI=1S/C15H20N4O4/c1-8-12-9(2)23-15(13(12)14(22)18-17-8)16-11(21)7-19-5-3-10(20)4-6-19/h10,20H,3-7H2,1-2H3,(H,16,21)(H,18,22)

Standard InChI Key:  UNXQYDBPEWOFPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497261

   N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)-2-(4-hydroxypiperidin-1-yl)acetamide

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: 320.35

Molecular Weight (Monoisotopic): 320.1485

AlogP: 0.53

#Rotatable Bonds: 3

Polar Surface Area: 111.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.31

CX Basic pKa: 5.98

CX LogP: -0.64

CX LogD: -0.66

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.71

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