SID47195846

ID: ALA1361630

PubChem CID: 826800

Max Phase: Preclinical

Molecular Formula: C15H12O3

Molecular Weight: 240.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)Cc1ccccc1O2

Standard InChI:  InChI=1S/C15H12O3/c1-17-11-6-7-15-12(9-11)13(16)8-10-4-2-3-5-14(10)18-15/h2-7,9H,8H2,1H3

Standard InChI Key:  WAWYAOFQOHKSNJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.4566    0.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  7  1  0
  2  6  2  0
  3 11  1  0
  3 18  1  0
  4  5  1  0
  4  6  1  0
  4  9  2  0
  5 12  2  0
  6 10  1  0
  7  8  1  0
  7 14  2  0
  8 10  1  0
  8 15  2  0
  9 11  1  0
 11 13  2  0
 12 13  1  0
 14 16  1  0
 15 17  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1361630

   3-methoxy-6H-benzo[b][1]benzoxepin-5-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: 240.26

Molecular Weight (Monoisotopic): 240.0786

AlogP: 3.23

#Rotatable Bonds: 1

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.76

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: 0.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays