2,2'-bis[1,3-dioxo-1,3,3a-,4,9,9a-hexahydro-4,9-benzeno-benz[f]isoindol-2-yl]diphenyl-disulphide

ID: ALA1097574

PubChem CID: 46193510

Max Phase: Preclinical

Molecular Formula: C48H32N2O4S2

Molecular Weight: 764.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccccc1SSc1ccccc1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O

Standard InChI:  InChI=1S/C48H32N2O4S2/c51-45-41-37-25-13-1-2-14-26(25)38(28-16-4-3-15-27(28)37)42(41)46(52)49(45)33-21-9-11-23-35(33)55-56-36-24-12-10-22-34(36)50-47(53)43-39-29-17-5-6-18-30(29)40(44(43)48(50)54)32-20-8-7-19-31(32)39/h1-24,37-44H

Standard InChI Key:  ACUFDVOLVXEBHR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1097574

   17-[2-[[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)phenyl]disulfanyl]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: 764.93

Molecular Weight (Monoisotopic): 764.1803

AlogP: 9.28

#Rotatable Bonds: 5

Polar Surface Area: 74.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.68

CX LogD: 8.68

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: -0.23

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