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

ID: ALA4572132

PubChem CID: 155563205

Max Phase: Preclinical

Molecular Formula: C28H29FN4O3

Molecular Weight: 488.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]cc(C3CCN(CCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1

Standard InChI:  InChI=1S/C28H29FN4O3/c1-36-19-3-5-26-21(13-19)23(15-30-26)17-6-8-32(9-7-17)10-11-33-27(34)14-22(28(33)35)24-16-31-25-4-2-18(29)12-20(24)25/h2-5,12-13,15-17,22,30-31H,6-11,14H2,1H3

Standard InChI Key:  LAJRCGYWMBTWLT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572132

   ---

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: 488.56

Molecular Weight (Monoisotopic): 488.2224

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 81.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.49

CX LogP: 3.38

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.81

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