6-(4-(4-fluorobenzyl)piperazin-1-yl)-3-(m-tolyl)-[1,2,4]triazolo[4,3-b]pyridazine

ID: ALA4547171

Chembl Id: CHEMBL4547171

PubChem CID: 155553379

Max Phase: Preclinical

Molecular Formula: C23H23FN6

Molecular Weight: 402.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nnc3ccc(N4CCN(Cc5ccc(F)cc5)CC4)nn23)c1

Standard InChI:  InChI=1S/C23H23FN6/c1-17-3-2-4-19(15-17)23-26-25-21-9-10-22(27-30(21)23)29-13-11-28(12-14-29)16-18-5-7-20(24)8-6-18/h2-10,15H,11-14,16H2,1H3

Standard InChI Key:  YVTLATBMJOEFFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4547171

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.48

Molecular Weight (Monoisotopic): 402.1968

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 49.56

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.77

CX LogP: 4.65

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -2.59

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

Source(1):

• Scientific Literature