3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl]prop-2-enamide

ID: ALA4543130

Chembl Id: CHEMBL4543130

PubChem CID: 46931042

Max Phase: Preclinical

Molecular Formula: C16H19ClN2O4S

Molecular Weight: 370.86

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C(=O)CNC(=O)/C=C/c1ccc(Cl)cc1)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C16H19ClN2O4S/c1-19(14-8-9-24(22,23)11-14)16(21)10-18-15(20)7-4-12-2-5-13(17)6-3-12/h2-7,14H,8-11H2,1H3,(H,18,20)/b7-4+

Standard InChI Key:  UJQONNMSHQEDLI-QPJJXVBHSA-N

Associated Targets(Human)

KLF5 Tchem Kruppel-like factor 5 (178 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: 370.86Molecular Weight (Monoisotopic): 370.0754AlogP: 1.11#Rotatable Bonds: 5
Polar Surface Area: 83.55Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.24CX Basic pKa: CX LogP: 0.06CX LogD: 0.06
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.79Np Likeness Score: -1.73

References

1.  (2015)  Klf5 modulators, 

Source