7-methoxy-2-methylene-3,4-dihydronaphthalen-1(2H)-one

ID: ALA3337752

Chembl Id: CHEMBL3337752

PubChem CID: 10821453

Max Phase: Preclinical

Molecular Formula: C12H12O2

Molecular Weight: 188.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCc2ccc(OC)cc2C1=O

Standard InChI:  InChI=1S/C12H12O2/c1-8-3-4-9-5-6-10(14-2)7-11(9)12(8)13/h5-7H,1,3-4H2,2H3

Standard InChI Key:  QFYVRNVSKGYDAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3337752

   7-Methoxy-2-methylidene-3,4-dihydronaphthalen-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: 188.23

Molecular Weight (Monoisotopic): 188.0837

AlogP: 2.38

#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: 2.57

CX LogD: 2.57

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: 0.62

References

1. 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