(E)-tert-butyl 5-(2-methylpropylidene)-4-oxocyclopent-2-enylcarbamate

ID: ALA3918482

Chembl Id: CHEMBL3918482

PubChem CID: 58602358

Max Phase: Preclinical

Molecular Formula: C14H21NO3

Molecular Weight: 251.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)/C=C1/C(=O)C=CC1NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C14H21NO3/c1-9(2)8-10-11(6-7-12(10)16)15-13(17)18-14(3,4)5/h6-9,11H,1-5H3,(H,15,17)/b10-8+

Standard InChI Key:  GMUHWNPCIMABDA-CSKARUKUSA-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: 251.33Molecular Weight (Monoisotopic): 251.1521AlogP: 2.60#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: 14.00CX Basic pKa: CX LogP: 2.92CX LogD: 2.92
Aromatic Rings: Heavy Atoms: 18QED Weighted: 0.77Np Likeness Score: 0.64

References

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

Source