N-(4-hydroxy-2-methylphenyl)-2,4,6-trimethylbenzenesulfonamide

ID: ALA2440207

Chembl Id: CHEMBL2440207

PubChem CID: 7339277

Max Phase: Preclinical

Molecular Formula: C16H19NO3S

Molecular Weight: 305.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2C)c(C)c1

Standard InChI:  InChI=1S/C16H19NO3S/c1-10-7-12(3)16(13(4)8-10)21(19,20)17-15-6-5-14(18)9-11(15)2/h5-9,17-18H,1-4H3

Standard InChI Key:  JOLQVCSACHHEIT-UHFFFAOYSA-N

Associated Targets(Human)

CYTH2 Tbio Cytohesin-2 (52 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 305.40Molecular Weight (Monoisotopic): 305.1086AlogP: 3.43#Rotatable Bonds: 3
Polar Surface Area: 66.40Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.48CX Basic pKa: CX LogP: 4.21CX LogD: 4.18
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.85Np Likeness Score: -1.12

References

1. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A..  (2013)  Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors.,  56  (21): [PMID:24112024] [10.1021/jm4009357]

Source