Ethyl 4-(3-(m-tolyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate

ID: ALA4454091

Chembl Id: CHEMBL4454091

PubChem CID: 155524302

Max Phase: Preclinical

Molecular Formula: C19H22N6O2

Molecular Weight: 366.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1

Standard InChI:  InChI=1S/C19H22N6O2/c1-3-27-19(26)24-11-9-23(10-12-24)17-8-7-16-20-21-18(25(16)22-17)15-6-4-5-14(2)13-15/h4-8,13H,3,9-12H2,1-2H3

Standard InChI Key:  FVFDGGRWCKJRGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454091

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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: 366.43

Molecular Weight (Monoisotopic): 366.1804

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 75.86

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.57

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -2.56

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