2-methoxy-4-[6-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-3-yl]phenol

ID: ALA3727597

Chembl Id: CHEMBL3727597

PubChem CID: 136242432

Max Phase: Preclinical

Molecular Formula: C22H21N3O5

Molecular Weight: 407.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cnc3ccc(-c4cc(OC)c(OC)c(OC)c4)nn23)ccc1O

Standard InChI:  InChI=1S/C22H21N3O5/c1-27-18-9-13(5-7-17(18)26)16-12-23-21-8-6-15(24-25(16)21)14-10-19(28-2)22(30-4)20(11-14)29-3/h5-12,26H,1-4H3

Standard InChI Key:  ZNNSBKDYNQUUFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3727597

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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: 407.43

Molecular Weight (Monoisotopic): 407.1481

AlogP: 3.80

#Rotatable Bonds: 6

Polar Surface Area: 87.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.71

CX Basic pKa: 3.16

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.60

References

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

Source

Source(1):

• Patent Bioactivity Data