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

ID: ALA1169467

PubChem CID: 49799898

Max Phase: Preclinical

Molecular Formula: C24H20N2O2S

Molecular Weight: 400.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H20N2O2S/c1-26-14-18(20-11-6-12-29-20)23(13-15-7-2-3-8-16(15)21(23)27)24(26)17-9-4-5-10-19(17)25-22(24)28/h2-12,18H,13-14H2,1H3,(H,25,28)/t18-,23+,24+/m0/s1/i/hT

Standard InChI Key:  XZSHCTBQGXJNNC-XNEUMWQCSA-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
   -4.3214   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764   -2.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    3.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718    3.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    2.9314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  ISO  1  25   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: 400.50

Molecular Weight (Monoisotopic): 400.1245

AlogP: 4.05

#Rotatable Bonds: 1

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.49

CX Basic pKa: 7.32

CX LogP: 4.25

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -0.11

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