4-tert-butyl-N-(3-chloro-4-hydroxyphenyl)benzenesulfonamide

ID: ALA3416550

Chembl Id: CHEMBL3416550

PubChem CID: 754027

Max Phase: Preclinical

Molecular Formula: C16H18ClNO3S

Molecular Weight: 339.84

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C16H18ClNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10,18-19H,1-3H3

Standard InChI Key:  LBQQJRMADSRJCJ-UHFFFAOYSA-N

Associated Targets(non-human)

RTT109 Histone acetyltransferase RTT109 (463 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: 339.84Molecular Weight (Monoisotopic): 339.0696AlogP: 4.14#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: 7.73CX Basic pKa: CX LogP: 4.31CX LogD: 4.11
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.83Np Likeness Score: -1.47

References

1. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA..  (2015)  PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS.,  58  (5): [PMID:25634295] [10.1021/jm5019093]

Source