8-(3,4-dimethoxyphenyl)-6H-imidazo[1,2-d][1,2,4]triazin-5-one

ID: ALA4462467

Chembl Id: CHEMBL4462467

PubChem CID: 155529292

Max Phase: Preclinical

Molecular Formula: C13H12N4O3

Molecular Weight: 272.26

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2n[nH]c(=O)n3ccnc23)cc1OC

Standard InChI:  InChI=1S/C13H12N4O3/c1-19-9-4-3-8(7-10(9)20-2)11-12-14-5-6-17(12)13(18)16-15-11/h3-7H,1-2H3,(H,16,18)

Standard InChI Key:  NSZDJBJTQHRKMM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4462467

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Associated Targets(non-human)

Trypanosoma brucei (78846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDEB1 Class 1 phosphodiesterase PDEB1 (291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Calculated Properties

Molecular Weight: 272.26Molecular Weight (Monoisotopic): 272.0909AlogP: 1.10#Rotatable Bonds: 3
Polar Surface Area: 81.51Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.70CX Basic pKa: CX LogP: 1.18CX LogD: 1.18
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.77Np Likeness Score: -1.10

References

1. Salado IG, Singh AK, Moreno-Cinos C, Sakaine G, Siderius M, Van der Veken P, Matheeussen A, van der Meer T, Sadek P, Gul S, Maes L, Sterk GJ, Leurs R, Brown D, Augustyns K..  (2020)  Lead Optimization of Phthalazinone Phosphodiesterase Inhibitors as Novel Antitrypanosomal Compounds.,  63  (7): [PMID:32196340] [10.1021/acs.jmedchem.9b00985]

Source