(E)-N-(3-(2-(2,4-dioxooxazolidin-3-yl)vinyl)-4-hydroxy-5-methoxy-2-(methylthio)phenyl)thiophene-2-sulfonamide

ID: ALA4463075

Chembl Id: CHEMBL4463075

PubChem CID: 118478626

Max Phase: Preclinical

Molecular Formula: C17H16N2O7S3

Molecular Weight: 456.52

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)COC2=O)c1O

Standard InChI:  InChI=1S/C17H16N2O7S3/c1-25-12-8-11(18-29(23,24)14-4-3-7-28-14)16(27-2)10(15(12)21)5-6-19-13(20)9-26-17(19)22/h3-8,18,21H,9H2,1-2H3/b6-5+

Standard InChI Key:  XAAQCHSNNKGXPN-AATRIKPKSA-N

Associated Targets(Human)

NCI-H1975 (4994 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H226 (44470 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1373 (66 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNKSR1 Tchem Connector enhancer of kinase suppressor of ras 1 (225 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: 456.52Molecular Weight (Monoisotopic): 456.0120AlogP: 2.93#Rotatable Bonds: 7
Polar Surface Area: 122.24Molecular Species: ACIDHBA: 9HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 6.03CX Basic pKa: CX LogP: 2.21CX LogD: 1.36
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.48Np Likeness Score: -0.95

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source