5-Methoxy-2-methylene-indan-1-one

ID: ALA186008

Chembl Id: CHEMBL186008

PubChem CID: 11126767

Max Phase: Preclinical

Molecular Formula: C11H10O2

Molecular Weight: 174.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1Cc2cc(OC)ccc2C1=O

Standard InChI:  InChI=1S/C11H10O2/c1-7-5-8-6-9(13-2)3-4-10(8)11(7)12/h3-4,6H,1,5H2,2H3

Standard InChI Key:  JFAIAZBSNVIZOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA186008

   5-methoxy-2-methylidene-3H-inden-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: 174.20

Molecular Weight (Monoisotopic): 174.0681

AlogP: 1.99

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.61

Np Likeness Score: 0.40

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. 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(1):

• Scientific Literature