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

ID: ALA4460852

Chembl Id: CHEMBL4460852

PubChem CID: 155527859

Max Phase: Preclinical

Molecular Formula: C29H28N6

Molecular Weight: 460.59

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H28N6/c1-22-9-8-14-25(21-22)29-31-30-26-15-16-27(32-35(26)29)33-17-19-34(20-18-33)28(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-16,21,28H,17-20H2,1H3

Standard InChI Key:  ARWFQQHXHJBAMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460852

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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: 460.59

Molecular Weight (Monoisotopic): 460.2375

AlogP: 5.01

#Rotatable Bonds: 5

Polar Surface Area: 49.56

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.77

CX LogP: 6.29

CX LogD: 5.76

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.98

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