Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

N,N'-(naphthalene-1,4-diyl)bis(4-methylbenzenesulfonamide)

ID: ALA3632704

Chembl Id: CHEMBL3632704

PubChem CID: 1381629

Max Phase: Preclinical

Molecular Formula: C24H22N2O4S2

Molecular Weight: 466.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C24H22N2O4S2/c1-17-7-11-19(12-8-17)31(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-32(29,30)20-13-9-18(2)10-14-20/h3-16,25-26H,1-2H3

Standard InChI Key:  KSXCVCQCFBBFLL-UHFFFAOYSA-N

Associated Targets(Human)

NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 466.58Molecular Weight (Monoisotopic): 466.1021AlogP: 5.06#Rotatable Bonds: 6
Polar Surface Area: 92.34Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.69CX Basic pKa: CX LogP: 4.96CX LogD: 4.78
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.42Np Likeness Score: -0.90

References

1. Jain AD, Potteti H, Richardson BG, Kingsley L, Luciano JP, Ryuzoji AF, Lee H, Krunic A, Mesecar AD, Reddy SP, Moore TW..  (2015)  Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators.,  103  [PMID:26363505] [10.1016/j.ejmech.2015.08.049]

Source