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4-(Benzo[d][1,3]dioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,3-triazole

ID: ALA3741266

Chembl Id: CHEMBL3741266

PubChem CID: 118418033

Max Phase: Preclinical

Molecular Formula: C18H17N3O5

Molecular Weight: 355.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(-c2n[nH]nc2-c2ccc3c(c2)OCO3)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H17N3O5/c1-22-14-7-11(8-15(23-2)18(14)24-3)17-16(19-21-20-17)10-4-5-12-13(6-10)26-9-25-12/h4-8H,9H2,1-3H3,(H,19,20,21)

Standard InChI Key:  QSNBBKGBXARLEA-UHFFFAOYSA-N

Associated Targets(Human)

CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SR (39847 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H23 (49055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KM12 (47707 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-251 (51189 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
M14 (47487 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-435 (38290 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-2 (46422 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-28 (48833 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-MEL-5 (47095 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
786-0 (47912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A498 (42825 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACHN (49357 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CAKI-1 (44928 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-468 (9477 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 355.35Molecular Weight (Monoisotopic): 355.1168AlogP: 2.89#Rotatable Bonds: 5
Polar Surface Area: 87.72Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.47CX Basic pKa: 0.25CX LogP: 2.72CX LogD: 2.71
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.75Np Likeness Score: -0.21

References

1. Madadi NR, Penthala NR, Howk K, Ketkar A, Eoff RL, Borrelli MJ, Crooks PA..  (2015)  Synthesis and biological evaluation of novel 4,5-disubstituted 2H-1,2,3-triazoles as cis-constrained analogues of combretastatin A-4.,  103  [PMID:26352674] [10.1016/j.ejmech.2015.08.041]

Source