5,15-Bis(3'-nitrophenyl)-10-(phenyl)corrole

ID: ALA4755680

PubChem CID: 137273358

Max Phase: Preclinical

Molecular Formula: C37H24N6O4

Molecular Weight: 616.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2c3nc(c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)c1

Standard InChI:  InChI=1S/C37H24N6O4/c44-42(45)25-10-4-8-23(20-25)36-31-14-12-27(38-31)28-13-15-32(39-28)37(24-9-5-11-26(21-24)43(46)47)34-19-17-30(41-34)35(22-6-2-1-3-7-22)29-16-18-33(36)40-29/h1-21,38,40-41H/b28-27-,35-29-,35-30-,36-31-,36-33-,37-32-,37-34-

Standard InChI Key:  ITTKFLXGWJKSNI-XBKMFQAYSA-N

Molfile:  

 
     RDKit          2D

 47 54  0  0  0  0  0  0  0  0999 V2000
   22.6782  -17.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4820  -17.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9504  -18.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7110  -18.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7104  -17.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9495  -17.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4397  -15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1392  -14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8345  -15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6996  -14.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1569  -15.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5656  -16.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3525  -15.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9240  -15.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7110  -16.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1155  -15.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5727  -14.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0681  -16.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8721  -16.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2781  -17.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0821  -17.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4811  -16.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0661  -16.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2634  -16.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1444  -13.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8414  -13.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8417  -12.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1459  -12.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -12.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4472  -13.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2010  -17.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4380  -17.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4410  -18.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2059  -18.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0778  -16.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2196  -16.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8583  -15.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0010  -15.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5061  -16.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8707  -17.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7269  -17.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4651  -15.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0484  -14.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2781  -15.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6384  -15.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7811  -14.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1325  -14.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  1  2  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  9  2  0
 15 18  1  0
 18  5  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 19  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  8 25  1  0
  1 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34  1  2  0
 12 35  2  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 42 43  2  0
 42 44  1  0
 23 42  1  0
 45 46  2  0
 45 47  1  0
 38 45  1  0
M  CHG  4  42   1  44  -1  45   1  47  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4755680

   ---

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: 616.64

Molecular Weight (Monoisotopic): 616.1859

AlogP: 9.51

#Rotatable Bonds: 5

Polar Surface Area: 146.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.58

CX Basic pKa: 4.21

CX LogP: 9.04

CX LogD: 9.04

Aromatic Rings: 7

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -0.27

References

1. Bucher, Leo, Kappler-Gratias, Sandrine, Desbois, Nicolas, Bystricky, Kerstin, Gallardo, Franck, Gros, Claude P..  (2020)  A3- and A2B-nitrocorroles: synthesis and antiviral activity evaluation against human cytomegalovirus infection,  11  (7): [PMID:33479674] [10.1039/d0md00034e]

Source

Source(1):

• Scientific Literature