2-(6-(pyridin-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylthio)-N-(3-(trifluoromethyl)phenyl)acetamide

ID: ALA4293475

Chembl Id: CHEMBL4293475

Cas Number: 894053-65-7

PubChem CID: 40982787

Max Phase: Preclinical

Molecular Formula: C19H13F3N6OS

Molecular Weight: 430.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc2ccc(-c3ccccn3)nn12)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C19H13F3N6OS/c20-19(21,22)12-4-3-5-13(10-12)24-17(29)11-30-18-26-25-16-8-7-15(27-28(16)18)14-6-1-2-9-23-14/h1-10H,11H2,(H,24,29)

Standard InChI Key:  FHOVVPIRTRQVLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4293475

   2-{[6-(pyridin-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.42

Molecular Weight (Monoisotopic): 430.0824

AlogP: 3.94

#Rotatable Bonds: 5

Polar Surface Area: 85.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: 2.64

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -2.84

References

1. Kalash L, Cresser-Brown J, Habchi J, Morgan C, Miller DJ, Glen RC, Allemann RK, Bender A..  (2018)  Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.,  157  [PMID:30195237] [10.1016/j.ejmech.2018.08.049]

Source

Source(1):

• Scientific Literature