3-(2-(4-(4-(4-methoxy-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)ethyl)-1H-indole-5-carbonitrile

ID: ALA4876142

PubChem CID: 118191017

Max Phase: Preclinical

Molecular Formula: C27H27N5O2

Molecular Weight: 453.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1

Standard InChI:  InChI=1S/C27H27N5O2/c1-34-24-9-11-32(27(33)17-24)23-5-3-22(4-6-23)31-14-12-30(13-15-31)10-8-21-19-29-26-7-2-20(18-28)16-25(21)26/h2-7,9,11,16-17,19,29H,8,10,12-15H2,1H3

Standard InChI Key:  YSPVXNSRCZUGOK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876142

   3-(2-(4-(4-(4-methoxy-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)ethyl)-1H-indole-5-carbonitrile

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: 453.55

Molecular Weight (Monoisotopic): 453.2165

AlogP: 3.56

#Rotatable Bonds: 6

Polar Surface Area: 77.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.36

CX LogP: 3.54

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.17

References

1. Xu T, Xue Y, Lu J, Jin C..  (2021)  Synthesis and biological evaluation of 1-(4-(piperazin-1-yl)phenyl)pyridin-2(1H)-one derivatives as potential SSRIs.,  223  [PMID:34182358] [10.1016/j.ejmech.2021.113644]

Source

Source(1):

• Scientific Literature