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

ID: ALA1094924

PubChem CID: 3114430

Max Phase: Preclinical

Molecular Formula: C24H17NO2S

Molecular Weight: 383.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccccc1S

Standard InChI:  InChI=1S/C24H17NO2S/c26-23-21-19-13-7-1-2-8-14(13)20(16-10-4-3-9-15(16)19)22(21)24(27)25(23)17-11-5-6-12-18(17)28/h1-12,19-22,28H

Standard InChI Key:  SLKVZVWZWZGCHA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.1360    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0564   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7858   -1.0032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1094924

   17-(2-Sulfanylphenyl)-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: 383.47

Molecular Weight (Monoisotopic): 383.0980

AlogP: 4.37

#Rotatable Bonds: 1

Polar Surface Area: 37.38

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.04

CX Basic pKa: ┄

CX LogP: 4.12

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.52

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