7-({1-[(1-benzylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methoxy)-3,8a-dihydro-2H-chromen-2-one

ID: ALA4756229

PubChem CID: 162656012

Max Phase: Preclinical

Molecular Formula: C26H28N4O3

Molecular Weight: 444.54

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)ccc12

Standard InChI:  InChI=1S/C26H28N4O3/c1-19-13-26(31)33-25-14-23(7-8-24(19)25)32-18-22-17-30(28-27-22)16-21-9-11-29(12-10-21)15-20-5-3-2-4-6-20/h2-8,13-14,17,21H,9-12,15-16,18H2,1H3

Standard InChI Key:  WDQYTKBNEDOPSD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4756229

    ---

Associated Targets(Human)

MT2 (2907 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Huh-7 (12904 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: 444.54Molecular Weight (Monoisotopic): 444.2161AlogP: 4.18#Rotatable Bonds: 7
Polar Surface Area: 73.39Molecular Species: BASEHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.00CX LogP: 3.99CX LogD: 2.39
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.40Np Likeness Score: -1.36

References

1. Dos Santos DF,de Pilger DRB,Vandermeulen C,Khouri R,Mantoani SP,Nunes PSG,de Andrade P,Carvalho I,Casseb J,Twizere JC,Willems L,Freitas-Junior L,Kashima S.  (2020)  Non-cytotoxic 1,2,3-triazole tethered fused heterocyclic ring derivatives display Tax protein inhibition and impair HTLV-1 infected cells.,  28  (22): [PMID:33007558] [10.1016/j.bmc.2020.115746]

Source