2-Methylene-3,4-dihydro-2H-naphthalen-1-one

ID: ALA188064

Chembl Id: CHEMBL188064

Cas Number: 13203-73-1

PubChem CID: 377751

Max Phase: Preclinical

Molecular Formula: C11H10O

Molecular Weight: 158.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCc2ccccc2C1=O

Standard InChI:  InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5H,1,6-7H2

Standard InChI Key:  VKRKOOOBSIIARV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA188064

   2-Methylenetetralin-1-one

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: 158.20

Molecular Weight (Monoisotopic): 158.0732

AlogP: 2.37

#Rotatable Bonds: ┄

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: 0.53

References

1. Reddy NL, Hill J, Ye L, Fernandes PB, Stout DM..  (2004)  Identification and structure-activity relationship studies of 3-methylene-2-norbornanone as potent anti-proliferative agents presumably working through p53 mediated apoptosis.,  14  (22): [PMID:15482940] [10.1016/j.bmcl.2004.08.048]

2. PubChem BioAssay data set, 

3. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD..  (2014)  Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases.,  24  (22): [PMID:25293447] [10.1016/j.bmcl.2014.09.047]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays