5-((3,5-dichloropyridin-4-yl)thio)-N-(1,1-dioxidothiochroman-4-yl)-4-nitrothiophene-2-carboxamide

ID: ALA5282678

Chembl Id: CHEMBL5282678

Max Phase: Preclinical

Molecular Formula: C19H13Cl2N3O5S3

Molecular Weight: 530.44

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NC1CCS(=O)(=O)c2ccccc21)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1

Standard InChI:  InChI=1S/C19H13Cl2N3O5S3/c20-11-8-22-9-12(21)17(11)31-19-14(24(26)27)7-15(30-19)18(25)23-13-5-6-32(28,29)16-4-2-1-3-10(13)16/h1-4,7-9,13H,5-6H2,(H,23,25)

Standard InChI Key:  BZJMLHGDSZDRAU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5282678

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Associated Targets(Human)

USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP47 Tchem Ubiquitin carboxyl-terminal hydrolase 47 (99 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: 530.44Molecular Weight (Monoisotopic): 528.9394AlogP: 5.16#Rotatable Bonds: 5
Polar Surface Area: 119.27Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.24CX Basic pKa: 1.29CX LogP: 3.91CX LogD: 3.91
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.36Np Likeness Score: -1.48

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source