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

ID: ALA4874141

PubChem CID: 118190933

Max Phase: Preclinical

Molecular Formula: C30H33N5O

Molecular Weight: 479.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccn(-c2ccc(N3CCN(CCCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1

Standard InChI:  InChI=1S/C30H33N5O/c1-23-12-14-35(30(36)19-23)27-9-7-26(8-10-27)34-17-15-33(16-18-34)13-4-2-3-5-25-22-32-29-11-6-24(21-31)20-28(25)29/h6-12,14,19-20,22,32H,2-5,13,15-18H2,1H3

Standard InChI Key:  JIQDQLNNYZEFOF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874141

   3-(5-(4-(4-(4-methyl-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: 479.63

Molecular Weight (Monoisotopic): 479.2685

AlogP: 5.03

#Rotatable Bonds: 8

Polar Surface Area: 68.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.48

CX LogP: 5.40

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.16

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