5-Nitrospiro[indoline-3,7'-pyrano[5,6-c:5,6-c']dichromene]-2,6',8'-trione

ID: ALA4462214

Chembl Id: CHEMBL4462214

PubChem CID: 155528923

Max Phase: Preclinical

Molecular Formula: C26H12N2O8

Molecular Weight: 480.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc([N+](=O)[O-])cc2C12c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12

Standard InChI:  InChI=1S/C26H12N2O8/c29-23-19-21(13-5-1-3-7-17(13)34-23)36-22-14-6-2-4-8-18(14)35-24(30)20(22)26(19)15-11-12(28(32)33)9-10-16(15)27-25(26)31/h1-11H,(H,27,31)

Standard InChI Key:  LVSBMANNNRTFHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462214

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.39

Molecular Weight (Monoisotopic): 480.0594

AlogP: 4.20

#Rotatable Bonds: 1

Polar Surface Area: 141.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.98

CX Basic pKa:

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.18

References

1. Parthasarathy K, Praveen C, Jeyaveeran JC, Prince AA..  (2016)  Gold catalyzed double condensation reaction: Synthesis, antimicrobial and cytotoxicity of spirooxindole derivatives.,  26  (17): [PMID:27476145] [10.1016/j.bmcl.2016.07.036]

2. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(1):

• Scientific Literature