N-((4-Ethynylphenyl)ethynyl)-N,4-dimethylbenzenesulfonamide

ID: ALA5185622

Chembl Id: CHEMBL5185622

PubChem CID: 168283049

Max Phase: Preclinical

Molecular Formula: C18H15NO2S

Molecular Weight: 309.39

Associated Items:

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(C#CN(C)S(=O)(=O)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C18H15NO2S/c1-4-16-7-9-17(10-8-16)13-14-19(3)22(20,21)18-11-5-15(2)6-12-18/h1,5-12H,2-3H3

Standard InChI Key:  OHYLZHXBMXTGOX-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5185622

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Associated Targets(non-human)

ALB Serum albumin (1163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 309.39Molecular Weight (Monoisotopic): 309.0823AlogP: 2.61#Rotatable Bonds: 2
Polar Surface Area: 37.38Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.92CX LogD: 3.92
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.63Np Likeness Score: -1.10

References

1. Li S, Zhang P, Xu F, Hu S, Liu J, Tan Y, Tu Z, Sun H, Zhang ZM, He QY, Sun P, Ding K, Li Z..  (2022)  Ynamide Electrophile for the Profiling of Ligandable Carboxyl Residues in Live Cells and the Development of New Covalent Inhibitors.,  65  (15.0): [PMID:35880853] [10.1021/acs.jmedchem.2c00272]

Source