DDD01297538

ID: ALA3489792

Chembl Id: CHEMBL3489792

PubChem CID: 72119476

Max Phase: Preclinical

Molecular Formula: C16H16N6O2

Molecular Weight: 324.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2

Standard InChI:  InChI=1S/C16H16N6O2/c1-21-15(23)8-11-9-22(7-5-12(11)19-21)10-14-18-16(20-24-14)13-4-2-3-6-17-13/h2-4,6,8H,5,7,9-10H2,1H3

Standard InChI Key:  RAKWPYDVJOTNKO-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
pks13 Polyketide synthase Pks13 (67344 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma brucei (78846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lysine--tRNA ligase (69390 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
coaBC Coenzyme A biosynthesis bifunctional protein CoaBC (68296 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Histidine--tRNA ligase (69951 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
clpP1 ClpP1P2 (69291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania donovani (89745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
trpS Tryptophan--tRNA ligase (65646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Histidine--tRNA ligase (68896 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

Calculated Properties

Molecular Weight: 324.34Molecular Weight (Monoisotopic): 324.1335AlogP: 0.78#Rotatable Bonds: 3
Polar Surface Area: 89.94Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.09CX LogP: 0.96CX LogD: 0.94
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.70Np Likeness Score: -2.46

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]