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

ID: ALA1098578

PubChem CID: 46193398

Max Phase: Preclinical

Molecular Formula: C32H21N3O3

Molecular Weight: 495.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C32H21N3O3/c36-29(30-33-23-11-5-6-12-24(23)34-30)17-13-15-18(16-14-17)35-31(37)27-25-19-7-1-2-8-20(19)26(28(27)32(35)38)22-10-4-3-9-21(22)25/h1-16,25-28H,(H,33,34)

Standard InChI Key:  DSCJLQRSDHTCBX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1098578

   17-[4-(1H-benzimidazole-2-carbonyl)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: 495.54

Molecular Weight (Monoisotopic): 495.1583

AlogP: 5.19

#Rotatable Bonds: 3

Polar Surface Area: 83.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.98

CX Basic pKa: 3.12

CX LogP: 5.15

CX LogD: 5.14

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.65

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