2-(4-isopropylphenyl)cyclohexa-2,5-diene-1,4-dione

ID: ALA4648639

Cas Number: 618395-11-2

PubChem CID: 4552189

Max Phase: Preclinical

Molecular Formula: C15H14O2

Molecular Weight: 226.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(C2=CC(=O)C=CC2=O)cc1

Standard InChI:  InChI=1S/C15H14O2/c1-10(2)11-3-5-12(6-4-11)14-9-13(16)7-8-15(14)17/h3-10H,1-2H3

Standard InChI Key:  KKPSZFNRXWUJNQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   29.0931   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0920   -2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8067   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5232   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5203   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8049   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3808   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6668   -2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9541   -3.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9493   -4.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6632   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3821   -4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6695   -2.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6598   -5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2331   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9492   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2300   -0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  2  7  1  0
  8 13  2  0
 11 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648639

   2-(4-Isopropylphenyl)benzo-1,4-quinone

Molecule Features

Natural Product: Yes

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: 226.28

Molecular Weight (Monoisotopic): 226.0994

AlogP: 2.90

#Rotatable Bonds: 2

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: 3.94

CX LogD: 3.94

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: 0.76

References

1. Hou Z, Min W, Zhang R, Niu A, Li Y, Cao L, Han J, Luo C, Yang P, Ding H..  (2020)  Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors.,  30  (9): [PMID:32173197] [10.1016/j.bmcl.2020.127061]

Source

Source(1):

• Scientific Literature