N-(5-(2,5-dimethylphenyl)thiazol-2-yl)-4-(piperidin-1-ylsulfonyl)benzamide

ID: ALA4875854

Chembl Id: CHEMBL4875854

PubChem CID: 150750207

Max Phase: Preclinical

Molecular Formula: C23H25N3O3S2

Molecular Weight: 455.61

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(-c2cnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)c1

Standard InChI:  InChI=1S/C23H25N3O3S2/c1-16-6-7-17(2)20(14-16)21-15-24-23(30-21)25-22(27)18-8-10-19(11-9-18)31(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25,27)

Standard InChI Key:  JVRVQIZJZFZUGY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4875854

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Associated Targets(Human)

NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THP-1 (11052 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: 455.61Molecular Weight (Monoisotopic): 455.1337AlogP: 4.85#Rotatable Bonds: 5
Polar Surface Area: 79.37Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.50CX Basic pKa: CX LogP: 4.98CX LogD: 4.98
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.60Np Likeness Score: -1.92

References

1. Shukla NM, Chan M, Lao FS, Chu PJ, Belsuzarri M, Yao S, Nan J, Sato-Kaneko F, Saito T, Hayashi T, Corr M, Carson DA, Cottam HB..  (2021)  Structure-activity relationship studies in substituted sulfamoyl benzamidothiazoles that prolong NF-κB activation.,  43  [PMID:34274759] [10.1016/j.bmc.2021.116242]

Source