ID: ALA407986

Max Phase: Preclinical

Molecular Formula: C19H15N5O

Molecular Weight: 329.36

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(non-human)

rhinovirus B14 1052 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Human rhinovirus 1A 153 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

rhinovirus A2 409 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

rhinovirus A16 69 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Poliovirus 1 1274 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Coxsackievirus A21 10 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Coxsackievirus B3 1096 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Picornaviridae 7 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 329.36Molecular Weight (Monoisotopic): 329.1277AlogP: 3.21#Rotatable Bonds: 3
Polar Surface Area: 88.80Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.03CX Basic pKa: 2.98CX LogP: 3.84CX LogD: 1.77
Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.34Np 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