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

ID: ALA1169466

PubChem CID: 49799897

Max Phase: Preclinical

Molecular Formula: C28H26N2O3

Molecular Weight: 438.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H26N2O3/c1-29-17-23(18-12-14-20(33-3)15-13-18)27(16-19-8-4-5-9-21(19)25(27)31)28(29)22-10-6-7-11-24(22)30(2)26(28)32/h4-15,23H,16-17H2,1-3H3/t23-,27+,28+/m0/s1/i2T3

Standard InChI Key:  SKYUCNNNSPNNAA-ZTQWSXLBSA-N

Molfile:  

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M  ISO  3  34   3  35   3  36   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: 438.53

Molecular Weight (Monoisotopic): 438.1943

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.48

CX LogP: 4.05

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: 0.23

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