(2-Amino-3-phenyl-3H-imidazo[1,2-b]pyridazin-6-yl)-phenyl-methanone oxime

ID: ALA407986

Chembl Id: CHEMBL407986

PubChem CID: 135465930

Max Phase: Preclinical

Molecular Formula: C19H15N5O

Molecular Weight: 329.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2ccc(/C(=N/O)c3ccccc3)nn2c1-c1ccccc1

Standard InChI:  InChI=1S/C19H15N5O/c20-19-18(14-9-5-2-6-10-14)24-16(21-19)12-11-15(22-24)17(23-25)13-7-3-1-4-8-13/h1-12,25H,20H2/b23-17+

Standard InChI Key:  WDHJLIWOZVPJAM-HAVVHWLPSA-N

Alternative Forms

1. Parent:

   

   ALA407986

   ---

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: 329.36

Molecular Weight (Monoisotopic): 329.1277

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 88.80

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.03

CX Basic pKa: 2.98

CX LogP: 3.84

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: -0.99

References

1. Hamdouchi C, Sanchez-Martinez C, Gruber J, Del Prado M, Lopez J, Rubio A, Heinz BA..  (2003)  Imidazo[1,2-b]pyridazines, novel nucleus with potent and broad spectrum activity against human picornaviruses: design, synthesis, and biological evaluation.,  46  (20): [PMID:13678411] [10.1021/jm020583i]

2. 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