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

ID: ALA4874384

PubChem CID: 118190899

Max Phase: Preclinical

Molecular Formula: C31H29N5O

Molecular Weight: 487.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6ccccc6c5=O)cc4)CC3)c2c1

Standard InChI:  InChI=1S/C31H29N5O/c32-21-23-7-12-30-29(20-23)25(22-33-30)5-3-14-34-16-18-35(19-17-34)26-8-10-27(11-9-26)36-15-13-24-4-1-2-6-28(24)31(36)37/h1-2,4,6-13,15,20,22,33H,3,5,14,16-19H2

Standard InChI Key:  HPAQZIMCOCMLHZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874384

   3-(3-(4-(4-(1-oxoisoquinolin-2(1H)-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: 487.61

Molecular Weight (Monoisotopic): 487.2372

AlogP: 5.10

#Rotatable Bonds: 6

Polar Surface Area: 68.06

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.58

CX LogP: 5.57

CX LogD: 4.37

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.27

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