2,3-Dihydro-4'-(4-methoxyphenyl)-1'-methyl-dispiro-[1H-indene-2,3'-pyrrolidine-2',3''-[3H]indole]-1,2''(1''H)-dione

ID: ALA1169465

PubChem CID: 49799896

Max Phase: Preclinical

Molecular Formula: C27H24N2O3

Molecular Weight: 424.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [3H]N1C(=O)[C@@]2(c3ccccc31)N(C)C[C@@H](c1ccc(OC)cc1)[C@@]21Cc2ccccc2C1=O

Standard InChI:  InChI=1S/C27H24N2O3/c1-29-16-22(17-11-13-19(32-2)14-12-17)26(15-18-7-3-4-8-20(18)24(26)30)27(29)21-9-5-6-10-23(21)28-25(27)31/h3-14,22H,15-16H2,1-2H3,(H,28,31)/t22-,26+,27+/m0/s1/i/hT

Standard InChI Key:  NPEWWSAXRPWYIV-DORRRBRUSA-N

Molfile:  

     RDKit          2D

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   -6.0805    2.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7177    5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1  32   3
M  END

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: 424.50

Molecular Weight (Monoisotopic): 424.1787

AlogP: 4.00

#Rotatable Bonds: 2

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.49

CX Basic pKa: 7.28

CX LogP: 4.18

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: 0.31

References

1. Girgis AS..  (2009)  Regioselective synthesis of dispiro[1H-indene-2,3'-pyrrolidine-2',3''-[3H]indole]-1,2''(1''H)-diones of potential anti-tumor properties.,  44  (1): [PMID:18455272] [10.1016/j.ejmech.2008.03.013]

2. Katritzky AR, Girgis AS, Slavov S, Tala SR, Stoyanova-Slavova I..  (2010)  QSAR modeling, synthesis and bioassay of diverse leukemia RPMI-8226 cell line active agents.,  45  (11): [PMID:20843586] [10.1016/j.ejmech.2010.08.033]

Source

Source(1):

• Scientific Literature