DDD01301650

ID: ALA3493881

Chembl Id: CHEMBL3493881

PubChem CID: 136028086

Max Phase: Preclinical

Molecular Formula: C19H20FN5O

Molecular Weight: 353.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(Oc2ccc(CNCC3CNc4ccnn4C3)cn2)c1

Standard InChI:  InChI=1S/C19H20FN5O/c20-16-2-1-3-17(8-16)26-19-5-4-14(11-23-19)9-21-10-15-12-22-18-6-7-24-25(18)13-15/h1-8,11,15,21-22H,9-10,12-13H2

Standard InChI Key:  VLGXFTHWTUOEFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3493881

   ---

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: 353.40

Molecular Weight (Monoisotopic): 353.1652

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 64.00

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.89

CX LogP: 2.23

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.86

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