2-Amino-3-(4-fluorophenyl)-6-[(E)-2-N-methylcarbamoyl-1-(4-methylphenyl)vinyl]imidazo[1,2-b]pyridazine

ID: ALA473064

Chembl Id: CHEMBL473064

PubChem CID: 44591242

Max Phase: Preclinical

Molecular Formula: C26H25FN6O2

Molecular Weight: 472.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)/C=C(\c1ccc(C)cc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1

Standard InChI:  InChI=1S/C26H25FN6O2/c1-16-4-6-17(7-5-16)20(14-23(34)28-2)21-12-13-22-31-26(30-15-24(35)29-3)25(33(22)32-21)18-8-10-19(27)11-9-18/h4-14,30H,15H2,1-3H3,(H,28,34)(H,29,35)/b20-14+

Standard InChI Key:  XTYBMHXOLVOXII-XSFVSMFZSA-N

Alternative Forms

1. Parent:

   

   ALA473064

   (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide

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: 472.52

Molecular Weight (Monoisotopic): 472.2023

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 100.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.17

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.38

References

1. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H..  (2009)  Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks.,  17  (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075]

Source

Source(1):

• Scientific Literature