6-chloro-3-(1H-indol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine

ID: ALA5197812

Chembl Id: CHEMBL5197812

PubChem CID: 168288978

Max Phase: Preclinical

Molecular Formula: C13H8ClN5

Molecular Weight: 269.70

Names and Identifiers

Canonical SMILES:  Clc1ccc2nnc(-c3c[nH]c4ccccc34)n2n1

Standard InChI:  InChI=1S/C13H8ClN5/c14-11-5-6-12-16-17-13(19(12)18-11)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H

Standard InChI Key:  DCLOOFWZXQCNES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197812

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 269.70

Molecular Weight (Monoisotopic): 269.0468

AlogP: 2.93

#Rotatable Bonds: 1

Polar Surface Area: 58.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: 0.82

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: -1.86

References

1. He ZX, Gong YP, Zhang X, Ma LY, Zhao W..  (2021)  Pyridazine as a privileged structure: An updated review on anticancer activity of pyridazine containing bioactive molecules.,  209  [PMID:33129590] [10.1016/j.ejmech.2020.112946]

Source

Source(1):

• Scientific Literature