(Z)-3-(4-[1-(p-tolyl)-1H-1,2,3-triazol-4-yl]benzylidene]indolin-2-one

ID: ALA4874971

PubChem CID: 150128580

Max Phase: Preclinical

Molecular Formula: C24H18N4O

Molecular Weight: 378.44

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccccc54)cc3)nn2)cc1

Standard InChI:  InChI=1S/C24H18N4O/c1-16-6-12-19(13-7-16)28-15-23(26-27-28)18-10-8-17(9-11-18)14-21-20-4-2-3-5-22(20)25-24(21)29/h2-15H,1H3,(H,25,29)/b21-14-

Standard InChI Key:  FATDOEVFHXBPDF-STZFKDTASA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4874971

    ---

Associated Targets(Human)

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKN-45 (2102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Danio rerio (3092 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: 378.44Molecular Weight (Monoisotopic): 378.1481AlogP: 4.74#Rotatable Bonds: 3
Polar Surface Area: 59.81Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.31CX Basic pKa: CX LogP: 5.52CX LogD: 5.52
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.52Np Likeness Score: -1.25

References

1. Wang DP, Liu KL, Li XY, Lu GQ, Xue WH, Qian XH, Mohamed O K, Meng FH..  (2021)  Design, synthesis, and in vitro and in vivo anti-angiogenesis study of a novel vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitor based on 1,2,3-triazole scaffold.,  211  [PMID:33340911] [10.1016/j.ejmech.2020.113083]

Source