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

ID: ALA4583372

Chembl Id: CHEMBL4583372

PubChem CID: 46931050

Max Phase: Preclinical

Molecular Formula: C16H19N3O6S

Molecular Weight: 381.41

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(CC(=O)NC1CCS(=O)(=O)C1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C16H19N3O6S/c1-18(10-15(20)17-13-8-9-26(24,25)11-13)16(21)7-4-12-2-5-14(6-3-12)19(22)23/h2-7,13H,8-11H2,1H3,(H,17,20)/b7-4+

Standard InChI Key:  FJJSCKKDDFNFAV-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: 381.41Molecular Weight (Monoisotopic): 381.0995AlogP: 0.37#Rotatable Bonds: 6
Polar Surface Area: 126.69Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -0.61CX LogD: -0.61
Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.43Np Likeness Score: -1.97

References

1.  (2015)  Klf5 modulators, 

Source