2-(3-iodophenyl)naphthalene-1,4-dione

ID: ALA4878645

PubChem CID: 164627111

Max Phase: Preclinical

Molecular Formula: C16H9IO2

Molecular Weight: 360.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=C(c2cccc(I)c2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C16H9IO2/c17-11-5-3-4-10(8-11)14-9-15(18)12-6-1-2-7-13(12)16(14)19/h1-9H

Standard InChI Key:  FUXINQMMZBADPV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.0938  -13.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0926  -14.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007  -14.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7989  -12.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075  -13.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5063  -14.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164  -14.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9323  -14.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334  -13.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2188  -12.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6405  -12.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474  -13.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0557  -12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0581  -12.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3464  -11.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6411  -12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2141  -15.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2188  -12.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622  -13.3251    0.0000 I   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 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  7 17  2  0
 10 18  2  0
 13 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878645

   ---

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: 360.15

Molecular Weight (Monoisotopic): 359.9647

AlogP: 3.75

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: 0.25

References

1. Gontijo TB, de Carvalho RL, Dantas-Pereira L, Menna-Barreto RFS, Rogge T, Ackermann L, da Silva Júnior EN..  (2021)  Ruthenium(II)- and Palladium(II)-catalyzed position-divergent CH oxygenations of arylated quinones: Identification of hydroxylated quinonoid compounds with potent trypanocidal activity.,  40  [PMID:34020276] [10.1016/j.bmc.2021.116164]

Source

Source(1):

• Scientific Literature