1-{4-[3-(1H-indol-3-yl)piperidin-1-yl]butyl}-3-(1H-indol-3-yl)pyrrolidine-2,5-dione

ID: ALA4474439

PubChem CID: 155536841

Max Phase: Preclinical

Molecular Formula: C29H32N4O2

Molecular Weight: 468.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCCC(c2c[nH]c3ccccc23)C1

Standard InChI:  InChI=1S/C29H32N4O2/c34-28-16-23(25-18-31-27-12-4-2-10-22(25)27)29(35)33(28)15-6-5-13-32-14-7-8-20(19-32)24-17-30-26-11-3-1-9-21(24)26/h1-4,9-12,17-18,20,23,30-31H,5-8,13-16,19H2

Standard InChI Key:  XYCCNFSNSXYSMF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474439

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.60

Molecular Weight (Monoisotopic): 468.2525

AlogP: 5.15

#Rotatable Bonds: 7

Polar Surface Area: 72.20

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.71

CX LogP: 4.05

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.55

References

1. Wróbel MZ, Chodkowski A, Herold F, Marciniak M, Dawidowski M, Siwek A, Starowicz G, Stachowicz K, Szewczyk B, Nowak G, Belka M, Bączek T, Satała G, Bojarski AJ, Turło J..  (2019)  Synthesis and biological evaluation of new multi-target 3-(1H-indol-3-yl)pyrrolidine-2,5-dione derivatives with potential antidepressant effect.,  183  [PMID:31586817] [10.1016/j.ejmech.2019.111736]

Source

Source(1):

• Scientific Literature