2-(1-(2-Aminothieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl)-6-(3,4-dimethoxyphenyl)pyridazin-3(2H)-one

ID: ALA4435296

Chembl Id: CHEMBL4435296

PubChem CID: 155510964

Max Phase: Preclinical

Molecular Formula: C23H24N6O3S

Molecular Weight: 464.55

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(=O)n(C3CCN(c4nc(N)nc5sccc45)CC3)n2)cc1OC

Standard InChI:  InChI=1S/C23H24N6O3S/c1-31-18-5-3-14(13-19(18)32-2)17-4-6-20(30)29(27-17)15-7-10-28(11-8-15)21-16-9-12-33-22(16)26-23(24)25-21/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H2,24,25,26)

Standard InChI Key:  JPHKBLMPYPPKMH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4435296

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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: 464.55Molecular Weight (Monoisotopic): 464.1631AlogP: 3.36#Rotatable Bonds: 5
Polar Surface Area: 108.39Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.98CX LogP: 2.95CX LogD: 2.93
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.48Np Likeness Score: -1.45

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