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

ID: ALA1169468

PubChem CID: 49799899

Max Phase: Preclinical

Molecular Formula: C25H22N2O2S

Molecular Weight: 414.53

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2,2'-[1,4-Butanediylbis(Thio)]Bisbenzenamine | CHEMBL1169468|2,2'-[1,4-Butanediylbis(Thio)]Bisbenzenamine

Canonical SMILES:  [3H]C([3H])([3H])N1C(=O)[C@@]2(c3ccccc31)N(C)C[C@@H](c1cccs1)[C@@]21Cc2ccccc2C1=O

Standard InChI:  InChI=1S/C25H22N2O2S/c1-26-15-19(21-12-7-13-30-21)24(14-16-8-3-4-9-17(16)22(24)28)25(26)18-10-5-6-11-20(18)27(2)23(25)29/h3-13,19H,14-15H2,1-2H3/t19-,24+,25+/m0/s1/i2T3

Standard InChI Key:  BHMALGNTDBPTJQ-WYWSBPTISA-N

Molfile:  

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M  ISO  3  31   3  32   3  33   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: 414.53

Molecular Weight (Monoisotopic): 414.1402

AlogP: 4.07

#Rotatable Bonds: 1

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.53

CX LogP: 4.12

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.19

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