1',1'''-(propane-1,3-diyl)bis(4-methylene-3,4-dihydro-5H-spiro[furan-2,3'-indoline]-2',5-dione)

ID: ALA5192244

Chembl Id: CHEMBL5192244

PubChem CID: 135172899

Max Phase: Preclinical

Molecular Formula: C27H22N2O6

Molecular Weight: 470.48

Names and Identifiers

Canonical SMILES:  C=C1CC2(OC1=O)C(=O)N(CCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12

Standard InChI:  InChI=1S/C27H22N2O6/c1-16-14-26(34-22(16)30)18-8-3-5-10-20(18)28(24(26)32)12-7-13-29-21-11-6-4-9-19(21)27(25(29)33)15-17(2)23(31)35-27/h3-6,8-11H,1-2,7,12-15H2

Standard InChI Key:  MAJYGNYMOANPNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192244

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.48

Molecular Weight (Monoisotopic): 470.1478

AlogP: 2.87

#Rotatable Bonds: 4

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: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: 0.12

References

1. Rana S, Kour S, Kizhake S, King HM, Mallareddy JR, Case AJ, Huxford T, Natarajan A..  (2022)  Dimers of isatin derived α-methylene-γ-butyrolactone as potent anti-cancer agents.,  65  [PMID:35367592] [10.1016/j.bmcl.2022.128713]

Source

Source(1):

• Scientific Literature