17-{4-[(E)-2-(4-methylphenyl)diazen-1-yl]phenyl}-17-azapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

ID: ALA1096611

PubChem CID: 46193740

Max Phase: Preclinical

Molecular Formula: C31H23N3O2

Molecular Weight: 469.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/N=N/c2ccc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cc2)cc1

Standard InChI:  InChI=1S/C31H23N3O2/c1-18-10-12-19(13-11-18)32-33-20-14-16-21(17-15-20)34-30(35)28-26-22-6-2-3-7-23(22)27(29(28)31(34)36)25-9-5-4-8-24(25)26/h2-17,26-29H,1H3/b33-32+

Standard InChI Key:  VKROFTSSNDRLLK-ULIFNZDWSA-N

Molfile:  

     RDKit          2D

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    8.8963  -15.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067  -16.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970  -17.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770  -17.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3388  -15.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1549  -15.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5463  -14.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1158  -14.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3011  -14.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3630  -14.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527  -14.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5695  -14.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9923  -14.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084  -14.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1989  -14.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7674  -13.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528  -13.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0155  -14.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0
  7  8  2  0
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  5  6  2  0
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  9  2  1  0
 34 35  2  0
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  6  7  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096611

   17-[4-[(4-Methylphenyl)diazenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

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: 469.54

Molecular Weight (Monoisotopic): 469.1790

AlogP: 6.81

#Rotatable Bonds: 3

Polar Surface Area: 62.10

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.50

CX LogP: 6.95

CX LogD: 6.95

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.67

References

1. Khalil AM, Berghot MA, Gouda MA..  (2010)  Synthesis and study of some new 1,3-isoindoledione derivatives as potential antibacterial agents.,  45  (4): [PMID:20117862] [10.1016/j.ejmech.2009.12.064]

Source

Source(1):

• Scientific Literature