ID: ALA4877146

Max Phase: Preclinical

Molecular Formula: C22H24N4O3S2

Molecular Weight: 456.59

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)c1

Standard InChI:  InChI=1S/C22H24N4O3S2/c1-15-3-4-16(2)19(13-15)20-14-30-22(24-20)25-21(27)17-5-7-18(8-6-17)31(28,29)26-11-9-23-10-12-26/h3-8,13-14,23H,9-12H2,1-2H3,(H,24,25,27)

Standard InChI Key:  UXRMNWAYSDIJTF-UHFFFAOYSA-N

Associated Targets(Human)

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

Properties

Molecular Weight: 456.59Molecular Weight (Monoisotopic): 456.1290AlogP: 3.27#Rotatable Bonds: 5
Polar Surface Area: 91.40Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.44CX Basic pKa: 7.16CX LogP: 3.99CX LogD: 3.79
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.61Np Likeness Score: -2.10

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