rac-((2-Cyclopropyl-3-nitro-2H-chromen-6-yl)ethynyl)triethylsilane

ID: ALA5274964

Chembl Id: CHEMBL5274964

Max Phase: Preclinical

Molecular Formula: C20H25NO3Si

Molecular Weight: 355.51

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[Si](C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C1CC1)O2)(CC)CC

Standard InChI:  InChI=1S/C20H25NO3Si/c1-4-25(5-2,6-3)12-11-15-7-10-19-17(13-15)14-18(21(22)23)20(24-19)16-8-9-16/h7,10,13-14,16,20H,4-6,8-9H2,1-3H3

Standard InChI Key:  UJZVGSWUAQQALY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5274964

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Associated Targets(Human)

P2RY6 Tchem Pyrimidinergic receptor P2Y6 (717 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 355.51Molecular Weight (Monoisotopic): 355.1604AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Jung YH, Shah Q, Lewicki SA, Pramanik A, Gopinatth V, Pelletier J, Sévigny J, Iqbal J, Jacobson KA..  (2022)  Synthesis and pharmacological characterization of multiply substituted 2H-chromene derivatives as P2Y6 receptor antagonists.,  75  [PMID:36089113] [10.1016/j.bmcl.2022.128981]

Source