ID: ALA3492569

Max Phase: Preclinical

Molecular Formula: C18H17FN4O2

Molecular Weight: 340.36

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(Human)

HepG2 196354 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Methionyl-tRNA synthetase, putative 70331 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Plasmodium berghei 192651 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Plasmodium falciparum 966862 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histidine--tRNA ligase 68896 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ClpP1P2 69291 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Polyketide synthase Pks13 67344 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histidine--tRNA ligase 69951 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium tuberculosis 203094 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Leishmania donovani 89745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Trypanosoma brucei 78846 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Coenzyme A biosynthesis bifunctional protein CoaBC 68296 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tryptophan--tRNA ligase 65646 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Trypanosoma cruzi 99888 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Lysine--tRNA ligase 69390 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ubiquitin-activating enzyme e1, putative 9165 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 340.36Molecular Weight (Monoisotopic): 340.1336AlogP: 2.13#Rotatable Bonds: 3
Polar Surface Area: 64.16Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 6.35CX LogP: 1.60CX LogD: 1.57
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.73Np 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,  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]