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

ID: ALA4877630

PubChem CID: 164626850

Max Phase: Preclinical

Molecular Formula: C27H26FN5O

Molecular Weight: 455.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5cc(F)ccc5=O)cc4)CC3)c2c1

Standard InChI:  InChI=1S/C27H26FN5O/c28-22-4-10-27(34)33(19-22)24-7-5-23(6-8-24)32-14-12-31(13-15-32)11-1-2-21-18-30-26-9-3-20(17-29)16-25(21)26/h3-10,16,18-19,30H,1-2,11-15H2

Standard InChI Key:  UTZLFGZACXWOPC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877630

   ---

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: 455.54

Molecular Weight (Monoisotopic): 455.2121

AlogP: 4.08

#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: 8.57

CX LogP: 4.31

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.41

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