((E)-5-Benzylidene-4-oxo-cyclopent-2-enyl)-carbamic acid tert-butyl ester

ID: ALA3942645

Chembl Id: CHEMBL3942645

PubChem CID: 10401677

Max Phase: Preclinical

Molecular Formula: C17H19NO3

Molecular Weight: 285.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NC1C=CC(=O)/C1=C/c1ccccc1

Standard InChI:  InChI=1S/C17H19NO3/c1-17(2,3)21-16(20)18-14-9-10-15(19)13(14)11-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,18,20)/b13-11+

Standard InChI Key:  CKBQEJRDEZZXQG-ACCUITESSA-N

Associated Targets(Human)

HSF1 Tchem Heat shock factor protein (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Respirovirus muris (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 285.34Molecular Weight (Monoisotopic): 285.1365AlogP: 3.10#Rotatable Bonds: 2
Polar Surface Area: 55.40Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.84CX Basic pKa: CX LogP: 3.41CX LogD: 3.41
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.85Np Likeness Score: 0.22

References

1.  (2004)  Cyclopentanone and cyclopentanone derivatives as potent activators of HSF-1, 

Source