4-((1H-benzo[d][1-3]triazol-1-yl)(pyridin-2-yl)methyl)phenyl acetate

ID: ALA4796168

PubChem CID: 162672710

Max Phase: Preclinical

Molecular Formula: C20H16N4O2

Molecular Weight: 344.37

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1

Standard InChI:  InChI=1S/C20H16N4O2/c1-14(25)26-16-11-9-15(10-12-16)20(18-7-4-5-13-21-18)24-19-8-3-2-6-17(19)22-23-24/h2-13,20H,1H3

Standard InChI Key:  JLUBUVIDCCTEMA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4796168

    ---

Associated Targets(Human)

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 344.37Molecular Weight (Monoisotopic): 344.1273AlogP: 3.39#Rotatable Bonds: 4
Polar Surface Area: 69.90Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.82CX LogP: 3.56CX LogD: 3.56
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.42Np Likeness Score: -1.26

References

1. Goya-Jorge E,Rampal C,Loones N,Barigye SJ,Carpio LE,Gozalbes R,Ferroud C,Sylla-Iyarreta Veitía M,Giner RM.  (2020)  Targeting the aryl hydrocarbon receptor with a novel set of triarylmethanes.,  207  [PMID:32971427] [10.1016/j.ejmech.2020.112777]

Source