N-[3-[3-(3-acetamidophenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]acetamide

ID: ALA3731519

Chembl Id: CHEMBL3731519

PubChem CID: 117769355

Max Phase: Preclinical

Molecular Formula: C22H19N5O2

Molecular Weight: 385.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc(-c2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1

Standard InChI:  InChI=1S/C22H19N5O2/c1-14(28)24-18-7-3-5-16(11-18)20-9-10-22-23-13-21(27(22)26-20)17-6-4-8-19(12-17)25-15(2)29/h3-13H,1-2H3,(H,24,28)(H,25,29)

Standard InChI Key:  UYKQWQUNCYUPQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3731519

   N-[3-[3-(3-acetamidophenyl) imidazo[1,2-b] pyridazin-6-yl]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: 385.43

Molecular Weight (Monoisotopic): 385.1539

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 88.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: 3.13

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.54

References

1.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 

Source

Source(1):

• Patent Bioactivity Data