2-(2-(2-(2-(1,3-dioxo-hexahydro-1H-isoindol-2(3H)-yl)ethoxy)ethoxy)ethyl)-hexahydro-2H-isoindole-1,3-dione

ID: ALA4083886

PubChem CID: 137648662

Max Phase: Preclinical

Molecular Formula: C22H32N2O6

Molecular Weight: 420.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2CCCCC2C(=O)N1CCOCCOCCN1C(=O)C2CCCCC2C1=O

Standard InChI:  InChI=1S/C22H32N2O6/c25-19-15-5-1-2-6-16(15)20(26)23(19)9-11-29-13-14-30-12-10-24-21(27)17-7-3-4-8-18(17)22(24)28/h15-18H,1-14H2

Standard InChI Key:  RBVKUIBVRHYKOS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.8272   -4.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -3.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2485   -2.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490   -5.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2806   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2796   -4.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832   -4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6924   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6934   -3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853   -3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4083886

   ---

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: 420.51

Molecular Weight (Monoisotopic): 420.2260

AlogP: 1.37

#Rotatable Bonds: 9

Polar Surface Area: 93.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.46

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