1-(benzo[d][1,3]dioxol-5-yl)-2-(4,6-dimethylpyrimidin-2-ylthio)ethanone

ID: ALA596811

Chembl Id: CHEMBL596811

PubChem CID: 25067474

Max Phase: Preclinical

Molecular Formula: C15H14N2O3S

Molecular Weight: 302.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCO3)n1

Standard InChI:  InChI=1S/C15H14N2O3S/c1-9-5-10(2)17-15(16-9)21-7-12(18)11-3-4-13-14(6-11)20-8-19-13/h3-6H,7-8H2,1-2H3

Standard InChI Key:  JXQZKLGNFTXIKS-UHFFFAOYSA-N

Associated Targets(Human)

PLAA Tchem Phospholipase A-2-activating protein (44 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: 302.36Molecular Weight (Monoisotopic): 302.0725AlogP: 2.80#Rotatable Bonds: 4
Polar Surface Area: 61.31Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 13.40CX Basic pKa: 3.46CX LogP: 2.16CX LogD: 2.16
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.49Np Likeness Score: -1.35

References

1. Lanier M, Sergienko E, Simão AM, Su Y, Chung T, Millán JL, Cashman JR..  (2010)  Design and synthesis of selective inhibitors of placental alkaline phosphatase.,  18  (2): [PMID:20031422] [10.1016/j.bmc.2009.12.012]

Source