1-bromoanthracene-9,10-dione

ID: ALA4436985

Cas Number: 632-83-7

PubChem CID: 12444

Product Number: B152595, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H7BrO2

Molecular Weight: 287.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c(Br)cccc21

Standard InChI:  InChI=1S/C14H7BrO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H

Standard InChI Key:  CXTPIHZYOGDSLV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.7260   -2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248   -3.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329   -4.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397   -2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447   -4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470   -2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578   -2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5561   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9695   -3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9672   -2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441   -4.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -1.7209    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 10  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
  7 16  2  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4436985

   1-Bromoanthraquinone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 287.11

Molecular Weight (Monoisotopic): 285.9629

AlogP: 3.22

#Rotatable Bonds: ┄

Polar Surface Area: 34.14

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: 0.12

References

1. Lee D, Pagire HS, Pagire SH, Bae EJ, Dighe M, Kim M, Lee KM, Jang YK, Jaladi AK, Jung KY, Yoo EK, Gim HE, Lee S, Choi WI, Chi YI, Song JS, Bae MA, Jeon YH, Lee GH, Liu KH, Lee T, Park S, Jeon JH, Lee IK, Ahn JH..  (2019)  Discovery of Novel Pyruvate Dehydrogenase Kinase 4 Inhibitors for Potential Oral Treatment of Metabolic Diseases.,  62  (2): [PMID:30623649] [10.1021/acs.jmedchem.8b01168]

Source

Source(1):

• Scientific Literature