2(R)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide

ID: ALA4472797

Chembl Id: CHEMBL4472797

PubChem CID: 46931039

Max Phase: Preclinical

Molecular Formula: C17H21N3O6S

Molecular Weight: 395.44

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C17H21N3O6S/c1-12(17(22)19(2)15-9-10-27(25,26)11-15)18-16(21)8-5-13-3-6-14(7-4-13)20(23)24/h3-8,12,15H,9-11H2,1-2H3,(H,18,21)/b8-5+/t12-,15?/m1/s1

Standard InChI Key:  UBJGMINEBGZOBD-FYFAATBFSA-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: 395.44Molecular Weight (Monoisotopic): 395.1151AlogP: 0.76#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: 12.64CX Basic pKa: CX LogP: -0.04CX LogD: -0.04
Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.43Np Likeness Score: -1.58

References

1.  (2015)  Klf5 modulators, 

Source