2-[1,3-dioxo-1,3,3a,4,9,9a-hexahydro-4,9-benzeno-benz-[f]isoindol-2-yl]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl ester

ID: ALA1094941

PubChem CID: 3725805

Max Phase: Preclinical

Molecular Formula: C28H23NO4S

Molecular Weight: 469.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)sc2c1CCCC2

Standard InChI:  InChI=1S/C28H23NO4S/c1-33-28(32)22-18-12-6-7-13-19(18)34-27(22)29-25(30)23-20-14-8-2-3-9-15(14)21(24(23)26(29)31)17-11-5-4-10-16(17)20/h2-5,8-11,20-21,23-24H,6-7,12-13H2,1H3

Standard InChI Key:  HYFJJGANNLZAHP-UHFFFAOYSA-N

Molfile:  

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   11.4671   -6.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1094941

   Methyl 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)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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: 469.56

Molecular Weight (Monoisotopic): 469.1348

AlogP: 4.81

#Rotatable Bonds: 2

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.73

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