DDD01305085

ID: ALA3497286

Chembl Id: CHEMBL3497286

PubChem CID: 72119560

Max Phase: Preclinical

Molecular Formula: C17H16FN5O2

Molecular Weight: 341.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccc(F)cc3)o1)CC2

Standard InChI:  InChI=1S/C17H16FN5O2/c1-22-16(24)8-12-9-23(7-6-14(12)21-22)10-15-19-20-17(25-15)11-2-4-13(18)5-3-11/h2-5,8H,6-7,9-10H2,1H3

Standard InChI Key:  YLRMKHNZPNAFRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497286

   6-[[5-(4-fluorophenyl)-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: 341.35

Molecular Weight (Monoisotopic): 341.1288

AlogP: 1.53

#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: 6.22

CX LogP: 0.64

CX LogD: 0.61

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -2.20

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