N-(4-(2,5-dimethylphenyl)thiazol-2-yl)-4-(piperidine-1-carbanyl)benzamide

ID: ALA4877981

Chembl Id: CHEMBL4877981

PubChem CID: 152462523

Max Phase: Preclinical

Molecular Formula: C24H25N3O2S

Molecular Weight: 419.55

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)n2)c1

Standard InChI:  InChI=1S/C24H25N3O2S/c1-16-6-7-17(2)20(14-16)21-15-30-24(25-21)26-22(28)18-8-10-19(11-9-18)23(29)27-12-4-3-5-13-27/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,25,26,28)

Standard InChI Key:  XVSWLZNBHZVPDR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4877981

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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: 419.55Molecular Weight (Monoisotopic): 419.1667AlogP: 5.31#Rotatable Bonds: 4
Polar Surface Area: 62.30Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.01CX Basic pKa: CX LogP: 5.62CX LogD: 5.62
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.62Np Likeness Score: -1.85

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