2-[2-{4-(2-[1,3-dioxo-1,3,3a,4,9,9a-hexahydro-4,9-bezeno-benz[f]isoindol-2-yl]-phenylimino)-1-oxo-naphthalen-2-yl-amino}-phenyl]-3a,4,9,9a-tetrahydro-4,9-benzenobenz[f]isoindole-1,3-dione

ID: ALA1097573

PubChem CID: 46193509

Max Phase: Preclinical

Molecular Formula: C58H38N4O5

Molecular Weight: 870.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=N\c2ccccc2N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)C=C(Nc2ccccc2N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c2ccccc21

Standard InChI:  InChI=1S/C58H38N4O5/c63-54-39-24-10-1-15-30(39)42(59-40-25-11-13-27-44(40)61-55(64)50-46-31-16-2-3-17-32(31)47(51(50)56(61)65)34-19-5-4-18-33(34)46)29-43(54)60-41-26-12-14-28-45(41)62-57(66)52-48-35-20-6-7-21-36(35)49(53(52)58(62)67)38-23-9-8-22-37(38)48/h1-29,46-53,59H/b60-43-

Standard InChI Key:  CQPIBDHQAWWUDE-XXHJNPNRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1097573

   17-[2-[[4-[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]imino-1-oxonaphthalen-2-yl]amino]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: 870.97

Molecular Weight (Monoisotopic): 870.2842

AlogP: 9.90

#Rotatable Bonds: 5

Polar Surface Area: 116.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.15

CX LogD: 9.15

Aromatic Rings: 7

Heavy Atoms: 67

QED Weighted: 0.17

Np Likeness Score: -0.17

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