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

ID: ALA4867688

PubChem CID: 118190850

Max Phase: Preclinical

Molecular Formula: C27H27N5O

Molecular Weight: 437.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1

Standard InChI:  InChI=1S/C27H27N5O/c28-19-21-6-11-26-25(18-21)22(20-29-26)4-3-12-30-14-16-31(17-15-30)23-7-9-24(10-8-23)32-13-2-1-5-27(32)33/h1-2,5-11,13,18,20,29H,3-4,12,14-17H2

Standard InChI Key:  GNEYFGFMJGANFQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867688

   3-(3-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)propyl)-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: 437.55

Molecular Weight (Monoisotopic): 437.2216

AlogP: 3.95

#Rotatable Bonds: 6

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: 8.58

CX LogP: 4.27

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.39

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