3-[4-(Difluoromethoxy)phenyl]-6-(3,4-difluorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazine

ID: ALA3137655

Chembl Id: CHEMBL3137655

PubChem CID: 76333089

Max Phase: Preclinical

Molecular Formula: C18H10F4N4O2

Molecular Weight: 390.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1ccc(Oc2cn3c(-c4ccc(OC(F)F)cc4)nnc3cn2)cc1F

Standard InChI:  InChI=1S/C18H10F4N4O2/c19-13-6-5-12(7-14(13)20)27-16-9-26-15(8-23-16)24-25-17(26)10-1-3-11(4-2-10)28-18(21)22/h1-9,18H

Standard InChI Key:  FIPLRRUMZPXECW-UHFFFAOYSA-N

Associated Targets(non-human)

Plasmodium falciparum (966862 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: 390.30Molecular Weight (Monoisotopic): 390.0740AlogP: 4.46#Rotatable Bonds: 5
Polar Surface Area: 61.54Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.44CX LogP: 3.76CX LogD: 3.76
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.47Np Likeness Score: -2.08

References

1. Open Source Malaria Deposition 2. http://malaria.ourexperiment.org,  [10.6019/CHEMBL3137547]