3-(3-(4-(4-(5-oxo-1,6-naphthyridin-6(5H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile

ID: ALA4870130

PubChem CID: 118191039

Max Phase: Preclinical

Molecular Formula: C30H28N6O

Molecular Weight: 488.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1

Standard InChI:  InChI=1S/C30H28N6O/c31-20-22-5-10-28-27(19-22)23(21-33-28)3-2-13-34-15-17-35(18-16-34)24-6-8-25(9-7-24)36-14-11-29-26(30(36)37)4-1-12-32-29/h1,4-12,14,19,21,33H,2-3,13,15-18H2

Standard InChI Key:  QGUBOPJCHFVENQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870130

   3-(3-(4-(4-(5-oxo-1,6-naphthyridin-6(5H)-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: 488.60

Molecular Weight (Monoisotopic): 488.2325

AlogP: 4.49

#Rotatable Bonds: 6

Polar Surface Area: 80.95

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.58

CX LogP: 4.59

CX LogD: 3.39

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.34

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