4-methoxy-N-methyl-N-(3,4,5-trimethoxyphenyl)benzenesulfinamide

ID: ALA4859932

Chembl Id: CHEMBL4859932

PubChem CID: 164614295

Max Phase: Preclinical

Molecular Formula: C17H21NO5S

Molecular Weight: 351.42

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc([S+]([O-])N(C)c2cc(OC)c(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C17H21NO5S/c1-18(24(19)14-8-6-13(20-2)7-9-14)12-10-15(21-3)17(23-5)16(11-12)22-4/h6-11H,1-5H3

Standard InChI Key:  LDAOYZCYUPYDGZ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4859932

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Associated Targets(Human)

Daoy (570 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ONS-76 (191 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

Calculated Properties

Molecular Weight: 351.42Molecular Weight (Monoisotopic): 351.1140AlogP: 2.88#Rotatable Bonds: 7
Polar Surface Area: 63.22Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 8.08CX Basic pKa: CX LogP: 1.71CX LogD: 1.63
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.71Np Likeness Score: -0.18

References

1. Lawson C, Ahmed Alta TB, Moschou G, Skamnaki V, Solovou TGA, Topham C, Hayes J, Snape TJ..  (2021)  Novel diarylamides and diarylureas with N-substitution dependent activity against medulloblastoma.,  225  [PMID:34391032] [10.1016/j.ejmech.2021.113751]

Source