(1S)-[4-Oxo-(E)-5-(2,4,6-trimethyl-benzylidene)-cyclopent-2-enyl]-carbamic acid tert-butyl ester

ID: ALA3960495

Chembl Id: CHEMBL3960495

PubChem CID: 58602379

Max Phase: Preclinical

Molecular Formula: C20H25NO3

Molecular Weight: 327.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(/C=C2/C(=O)C=C[C@@H]2NC(=O)OC(C)(C)C)c(C)c1

Standard InChI:  InChI=1S/C20H25NO3/c1-12-9-13(2)15(14(3)10-12)11-16-17(7-8-18(16)22)21-19(23)24-20(4,5)6/h7-11,17H,1-6H3,(H,21,23)/b16-11+/t17-/m0/s1

Standard InChI Key:  DTNRAPYSPDBFRW-YTBHAWNYSA-N

Alternative Forms

1. Parent:

   

   ALA3960495

   tert-butyl N-[(1S,5E)-4-oxo-5-[(2,4,6-trimethylphenyl)methylidene]cyclopent-2-en-1-yl]carbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 327.42

Molecular Weight (Monoisotopic): 327.1834

AlogP: 4.03

#Rotatable Bonds: 2

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: 0.09

References

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

Source

Source(1):

• Patent Bioactivity Data