2-(4-(4-(1,3-dioxo-hexahydro-1H-isoindol-2(3H)-yl)phenylsulfonyl)phenyl)-hexahydro-2H-isoindole-1,3-dione

ID: ALA4103728

PubChem CID: 137657472

Max Phase: Preclinical

Molecular Formula: C28H28N2O6S

Molecular Weight: 520.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2CCCCC2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)cc1

Standard InChI:  InChI=1S/C28H28N2O6S/c31-25-21-5-1-2-6-22(21)26(32)29(25)17-9-13-19(14-10-17)37(35,36)20-15-11-18(12-16-20)30-27(33)23-7-3-4-8-24(23)28(30)34/h9-16,21-24H,1-8H2

Standard InChI Key:  RUHUTNVUPFBDFE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4103728

   ---

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: 520.61

Molecular Weight (Monoisotopic): 520.1668

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 108.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.57

Np Likeness Score: -0.61

References

1. Kumar A, Banerjee S, Roy P, Sondhi SM, Sharma A..  (2017)  Solvent free, catalyst free, microwave or grinding assisted synthesis of bis-cyclic imide derivatives and their evaluation for anticancer activity.,  27  (3): [PMID:28011220] [10.1016/j.bmcl.2016.12.031]

Source

Source(1):

• Scientific Literature