(6-cyano-2-oxo-1,2-dihydropyridin-4-yl)methyl 3-(((1H-indol-5-yl)oxy)methyl)-1-(methylsulfonyl)-1H-indole-5-carboxylate

ID: ALA5289965

Chembl Id: CHEMBL5289965

Max Phase: Preclinical

Molecular Formula: C26H20N4O6S

Molecular Weight: 516.54

Associated Items:

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)n1cc(COc2ccc3[nH]ccc3c2)c2cc(C(=O)OCc3cc(C#N)[nH]c(=O)c3)ccc21

Standard InChI:  InChI=1S/C26H20N4O6S/c1-37(33,34)30-13-19(15-35-21-3-4-23-17(10-21)6-7-28-23)22-11-18(2-5-24(22)30)26(32)36-14-16-8-20(12-27)29-25(31)9-16/h2-11,13,28H,14-15H2,1H3,(H,29,31)

Standard InChI Key:  ILUBXGLQULCOCH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5289965

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Associated Targets(Human)

SENP1 Tchem Sentrin-specific protease 1 (681 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: 516.54Molecular Weight (Monoisotopic): 516.1104AlogP: 3.43#Rotatable Bonds: 7
Polar Surface Area: 147.04Molecular Species: ACIDHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 6.11CX Basic pKa: CX LogP: 1.91CX LogD: 1.10
Aromatic Rings: 5Heavy Atoms: 37QED Weighted: 0.32Np Likeness Score: -0.72

References

1. Wei J, Wang H, Zheng Q, Zhang J, Chen Z, Wang J, Ouyang L, Wang Y..  (2022)  Recent research and development of inhibitors targeting sentrin-specific protease 1 for the treatment of cancers.,  241  [PMID:35939992] [10.1016/j.ejmech.2022.114650]

Source