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

ID: ALA515417

Chembl Id: CHEMBL515417

PubChem CID: 44591200

Max Phase: Preclinical

Molecular Formula: C26H25FN6O3

Molecular Weight: 488.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H25FN6O3/c1-28-23(34)14-20(16-6-10-19(36-3)11-7-16)21-12-13-22-31-26(30-15-24(35)29-2)25(33(22)32-21)17-4-8-18(27)9-5-17/h4-14,30H,15H2,1-3H3,(H,28,34)(H,29,35)/b20-14+

Standard InChI Key:  HZKWFZIITVRQLK-XSFVSMFZSA-N

Alternative Forms

1. Parent:

   

   ALA515417

   (E)-3-[3-(4-fluorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-(4-methoxyphenyl)-N-methylprop-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: 488.52

Molecular Weight (Monoisotopic): 488.1972

AlogP: 2.88

#Rotatable Bonds: 8

Polar Surface Area: 109.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.17

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.27

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