DDD01305057

ID: ALA3497258

Chembl Id: CHEMBL3497258

PubChem CID: 24581583

Max Phase: Preclinical

Molecular Formula: C16H19F3N4O3

Molecular Weight: 372.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(=O)c2c(NC(=O)CN3CCCC(C(F)(F)F)C3)oc(C)c12

Standard InChI:  InChI=1S/C16H19F3N4O3/c1-8-12-9(2)26-15(13(12)14(25)22-21-8)20-11(24)7-23-5-3-4-10(6-23)16(17,18)19/h10H,3-7H2,1-2H3,(H,20,24)(H,22,25)

Standard InChI Key:  WACYKTWBQWXEEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497258

   N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)-2-[3-(trifluoromethyl)piperidin-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: 372.35

Molecular Weight (Monoisotopic): 372.1409

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 91.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.31

CX Basic pKa: 5.73

CX LogP: 1.50

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.86

Np Likeness Score: -1.99

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