DDD01300326

ID: ALA3492569

Chembl Id: CHEMBL3492569

PubChem CID: 72119615

Max Phase: Preclinical

Molecular Formula: C18H17FN4O2

Molecular Weight: 340.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc2c(cc1=O)CN(Cc1coc(-c3cccc(F)c3)n1)CC2

Standard InChI:  InChI=1S/C18H17FN4O2/c1-22-17(24)8-13-9-23(6-5-16(13)21-22)10-15-11-25-18(20-15)12-3-2-4-14(19)7-12/h2-4,7-8,11H,5-6,9-10H2,1H3

Standard InChI Key:  SJHXVIKZCWBUBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492569

   6-[[2-(3-fluorophenyl)-1,3-oxazol-4-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: 340.36

Molecular Weight (Monoisotopic): 340.1336

AlogP: 2.13

#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: 6.35

CX LogP: 1.60

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -2.09

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