2-[4-acetyl-phenyl]-3a,4,9,9a-tetrahydro-4,9-benzeno-benz[f]isoindole-1,3-dione

ID: ALA1097223

Cas Number: 293324-34-2

PubChem CID: 3094529

Max Phase: Preclinical

Molecular Formula: C26H19NO3

Molecular Weight: 393.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1

Standard InChI:  InChI=1S/C26H19NO3/c1-14(28)15-10-12-16(13-11-15)27-25(29)23-21-17-6-2-3-7-18(17)22(24(23)26(27)30)20-9-5-4-8-19(20)21/h2-13,21-24H,1H3

Standard InChI Key:  NRGNXWCMEFDWEF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1097223

   1-Acetyl-4-(16,18-dioxo-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]nonadec a-2(7),3,5,9(14),10,12-hexaen-17-yl)benzene

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: 393.44

Molecular Weight (Monoisotopic): 393.1365

AlogP: 4.29

#Rotatable Bonds: 2

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.58

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