5-(4-Methoxybenzo[d][1,3]dioxol-5-yl)-2-methyl-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA3716739

Chembl Id: CHEMBL3716739

PubChem CID: 70925520

Max Phase: Preclinical

Molecular Formula: C20H16N4O4

Molecular Weight: 376.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1c(-c2cc(=O)n3nc(C)c(-c4ccccn4)c3[nH]2)ccc2c1OCO2

Standard InChI:  InChI=1S/C20H16N4O4/c1-11-17(13-5-3-4-8-21-13)20-22-14(9-16(25)24(20)23-11)12-6-7-15-19(18(12)26-2)28-10-27-15/h3-9,22H,10H2,1-2H3

Standard InChI Key:  JTTFPUUJGJZWOI-UHFFFAOYSA-N

Associated Targets(Human)

PASK Tchem PAS domain-containing serine/threonine-protein kinase (3504 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CSNK2A2 Tchem Casein kinase II alpha (prime) (1587 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

Calculated Properties

Molecular Weight: 376.37Molecular Weight (Monoisotopic): 376.1172AlogP: 2.80#Rotatable Bonds: 3
Polar Surface Area: 90.74Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.84CX Basic pKa: 2.89CX LogP: 1.82CX LogD: 1.82
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.59Np Likeness Score: -0.50

References

1.  (2012)  Heterocyclic compounds for the inhibition of pask, 
2.  (2012)  Heterocyclic compounds for the inhibition of pask, 

Source