4'-Phenyl-1'-methyl-4,9-dihydrodispiro[carbazole-2,3'-pyrrolidine-2',2''-indene]-1,1'',3''(3H)-trione

ID: ALA514467

Chembl Id: CHEMBL514467

PubChem CID: 42598694

Max Phase: Preclinical

Molecular Formula: C30H24N2O3

Molecular Weight: 460.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)C12C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C30H24N2O3/c1-32-17-23(18-9-3-2-4-10-18)29(30(32)26(33)21-12-5-6-13-22(21)27(30)34)16-15-20-19-11-7-8-14-24(19)31-25(20)28(29)35/h2-14,23,31H,15-17H2,1H3/t23-,29+/m0/s1

Standard InChI Key:  MZPKBOKEPDOODL-MUAVYFROSA-N

Alternative Forms

1. Parent:

   

   ALA514467

   CID 42598694

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: 460.53

Molecular Weight (Monoisotopic): 460.1787

AlogP: 4.83

#Rotatable Bonds: 1

Polar Surface Area: 70.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa: 5.45

CX LogP: 4.94

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: 0.56

References

1. Periyasami G, Raghunathan R, Surendiran G, Mathivanan N..  (2009)  Regioselective synthesis and antimicrobial screening of novel ketocarbazolodispiropyrrolidine derivatives.,  44  (3): [PMID:18722036] [10.1016/j.ejmech.2008.07.009]

Source

Source(1):

• Scientific Literature