2-(3-(4-(3-(1,3-dioxo-hexahydro-1H-isoindol-2(3H)-yl)propyl)piperazin-1-yl)propyl)-hexahydro-2H-isoindole-1,3-dione

ID: ALA4070780

PubChem CID: 137640011

Max Phase: Preclinical

Molecular Formula: C26H40N4O4

Molecular Weight: 472.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2CCCCC2C(=O)N1CCCN1CCN(CCCN2C(=O)C3CCCCC3C2=O)CC1

Standard InChI:  InChI=1S/C26H40N4O4/c31-23-19-7-1-2-8-20(19)24(32)29(23)13-5-11-27-15-17-28(18-16-27)12-6-14-30-25(33)21-9-3-4-10-22(21)26(30)34/h19-22H,1-18H2

Standard InChI Key:  ZEHQYXRFWACODE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4070780

   ---

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: 472.63

Molecular Weight (Monoisotopic): 472.3050

AlogP: 1.73

#Rotatable Bonds: 8

Polar Surface Area: 81.24

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.77

CX LogP: 1.30

CX LogD: 0.77

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.50

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