2-(3-(9-(3-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-2(3H)-yl)propyl)-(2,4,8,10-tetraoxaspiro[5,5]-undecane-3-yl))propyl)-3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione

ID: ALA4076713

PubChem CID: 137649520

Max Phase: Preclinical

Molecular Formula: C29H38N2O8

Molecular Weight: 542.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2CC=CCC2C(=O)N1CCCC1OCC2(CO1)COC(CCCN1C(=O)C3CC=CCC3C1=O)OC2

Standard InChI:  InChI=1S/C29H38N2O8/c32-25-19-7-1-2-8-20(19)26(33)30(25)13-5-11-23-36-15-29(16-37-23)17-38-24(39-18-29)12-6-14-31-27(34)21-9-3-4-10-22(21)28(31)35/h1-4,19-24H,5-18H2

Standard InChI Key:  ONKUQSIHAZFCAZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4076713

   ---

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: 542.63

Molecular Weight (Monoisotopic): 542.2628

AlogP: 2.18

#Rotatable Bonds: 8

Polar Surface Area: 111.68

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.26

CX LogD: 1.26

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: 0.01

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