Phenyl(4-(3-(m-tolyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl)methanone

ID: ALA4529301

Chembl Id: CHEMBL4529301

PubChem CID: 155545256

Max Phase: Preclinical

Molecular Formula: C23H22N6O

Molecular Weight: 398.47

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nnc3ccc(N4CCN(C(=O)c5ccccc5)CC4)nn23)c1

Standard InChI:  InChI=1S/C23H22N6O/c1-17-6-5-9-19(16-17)22-25-24-20-10-11-21(26-29(20)22)27-12-14-28(15-13-27)23(30)18-7-3-2-4-8-18/h2-11,16H,12-15H2,1H3

Standard InChI Key:  UPYOZLWVEBOJPB-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4529301

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Associated Targets(Human)

DPP4 Tclin Dipeptidyl peptidase IV (7109 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

INS1(832/13) (136 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: 398.47Molecular Weight (Monoisotopic): 398.1855AlogP: 3.06#Rotatable Bonds: 3
Polar Surface Area: 66.63Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.57CX LogP: 3.86CX LogD: 3.86
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.53Np Likeness Score: -2.38

References

1. Bindu B, Vijayalakshmi S, Manikandan A..  (2020)  Synthesis and discovery of triazolo-pyridazine-6-yl-substituted piperazines as effective anti-diabetic drugs; evaluated over dipeptidyl peptidase-4 inhibition mechanism and insulinotropic activities.,  187  [PMID:31812034] [10.1016/j.ejmech.2019.111912]

Source