N-(2-dimethylaminoethyl)-3-[6-(4-hydroxy-3-methoxy-phenyl)imidazo[1,2-b]pyridazin-3-yl]benzamide

ID: ALA3732518

Chembl Id: CHEMBL3732518

PubChem CID: 135566964

Max Phase: Preclinical

Molecular Formula: C24H25N5O3

Molecular Weight: 431.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccc3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3n2)ccc1O

Standard InChI:  InChI=1S/C24H25N5O3/c1-28(2)12-11-25-24(31)18-6-4-5-17(13-18)20-15-26-23-10-8-19(27-29(20)23)16-7-9-21(30)22(14-16)32-3/h4-10,13-15,30H,11-12H2,1-3H3,(H,25,31)

Standard InChI Key:  ALWZBBYENDJVJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3732518

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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: 431.50

Molecular Weight (Monoisotopic): 431.1957

AlogP: 3.07

#Rotatable Bonds: 7

Polar Surface Area: 91.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: 8.47

CX LogP: 2.65

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.36

References

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

Source

Source(1):

• Patent Bioactivity Data