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

ID: ALA4865324

PubChem CID: 118190871

Max Phase: Preclinical

Molecular Formula: C29H31N5O

Molecular Weight: 465.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1

Standard InChI:  InChI=1S/C29H31N5O/c30-21-23-8-13-28-27(20-23)24(22-31-28)6-2-1-4-14-32-16-18-33(19-17-32)25-9-11-26(12-10-25)34-15-5-3-7-29(34)35/h3,5,7-13,15,20,22,31H,1-2,4,6,14,16-19H2

Standard InChI Key:  ZHICSWRSHPZEDK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.6555   -4.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4397   -5.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0559   -4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993   -3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4480   -4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2365   -4.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4087   -5.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7926   -5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0083   -5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360   -4.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799   -3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 20 23  1  0
 16 17  1  0
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4865324

   3-(5-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)pentyl)-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: 465.60

Molecular Weight (Monoisotopic): 465.2529

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 68.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.48

CX LogP: 5.16

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.25

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