Ethyl 5-((3,4-dimethoxybenzyl)amino)-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

ID: ALA4756773

PubChem CID: 69846684

Max Phase: Preclinical

Molecular Formula: C23H23N5O4

Molecular Weight: 433.47

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccccc3)nc12

Standard InChI:  InChI=1S/C23H23N5O4/c1-4-32-22(29)17-14-25-23(24-13-15-10-11-18(30-2)19(12-15)31-3)28-21(17)26-20(27-28)16-8-6-5-7-9-16/h5-12,14H,4,13H2,1-3H3,(H,24,25)

Standard InChI Key:  MQJHZMWYWONSIN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Associated Targets(Human)

CSNK1D Tchem Casein kinase I delta (4546 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: 433.47Molecular Weight (Monoisotopic): 433.1750AlogP: 3.60#Rotatable Bonds: 8
Polar Surface Area: 99.87Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.44CX LogD: 4.44
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.42Np Likeness Score: -1.40

References

1. Grieco I,Bissaro M,Tiz DB,Perez DI,Perez C,Martinez A,Redenti S,Mariotto E,Bortolozzi R,Viola G,Cozza G,Spalluto G,Moro S,Federico S.  (2021)  Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems.,  216  [PMID:33721670] [10.1016/j.ejmech.2021.113331]

Source