toluene-4-sulphonic acid-2-[1,3-dioxo-1,3,3a,4,9,9a-hexahydro-4,9-benzeno-benz[f]isoindol-2-yl]-phenyl ester

ID: ALA1096902

PubChem CID: 46886852

Max Phase: Preclinical

Molecular Formula: C31H23NO5S

Molecular Weight: 521.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OS(=O)(=O)c2ccccc2N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1

Standard InChI:  InChI=1S/C31H23NO5S/c1-18-14-16-19(17-15-18)37-38(35,36)25-13-7-6-12-24(25)32-30(33)28-26-20-8-2-3-9-21(20)27(29(28)31(32)34)23-11-5-4-10-22(23)26/h2-17,26-29H,1H3

Standard InChI Key:  LZYKFWRVXAMWMH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1096902

   (4-Methylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzenesulfonate

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: 521.59

Molecular Weight (Monoisotopic): 521.1297

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 80.75

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -0.63

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