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

ID: ALA4872189

PubChem CID: 118190877

Max Phase: Preclinical

Molecular Formula: C28H29N5O

Molecular Weight: 451.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1

Standard InChI:  InChI=1S/C28H29N5O/c29-20-22-7-12-27-26(19-22)23(21-30-27)5-1-3-13-31-15-17-32(18-16-31)24-8-10-25(11-9-24)33-14-4-2-6-28(33)34/h2,4,6-12,14,19,21,30H,1,3,5,13,15-18H2

Standard InChI Key:  HWNWJCBFFGHPGX-UHFFFAOYSA-N

Molfile:  

 
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   26.2989   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4872189

   3-(4-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)butyl)-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: 451.57

Molecular Weight (Monoisotopic): 451.2372

AlogP: 4.34

#Rotatable Bonds: 7

Polar Surface Area: 68.06

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.59

CX LogP: 4.71

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.31

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