2-(5-(2,4-Dichlorophenyl)-2H-1,2,3-triazol-4-yl)pyridine

ID: ALA3742233

Chembl Id: CHEMBL3742233

PubChem CID: 101886806

Max Phase: Preclinical

Molecular Formula: C13H8Cl2N4

Molecular Weight: 291.14

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2n[nH]nc2-c2ccccn2)c(Cl)c1

Standard InChI:  InChI=1S/C13H8Cl2N4/c14-8-4-5-9(10(15)7-8)12-13(18-19-17-12)11-3-1-2-6-16-11/h1-7H,(H,17,18,19)

Standard InChI Key:  BEFHPXLDPWIXJR-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

CCRF-CEM (65223 Activities)
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K562 (73714 Activities)
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SR (39847 Activities)
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A549 (127892 Activities)
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NCI-H23 (49055 Activities)
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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)
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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)
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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

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: 291.14Molecular Weight (Monoisotopic): 290.0126AlogP: 3.84#Rotatable Bonds: 2
Polar Surface Area: 54.46Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.97CX Basic pKa: 0.56CX LogP: 3.94CX LogD: 3.94
Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.78Np Likeness Score: -1.47

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