4-[2-[4-(naphthalen)piperazin-1-yl]ethoxy]-4-aza-tricyclo [5.2.1.02,6]dec-8-ene-3,5-dione

ID: ALA1783350

Chembl Id: CHEMBL1783350

PubChem CID: 54585250

Max Phase: Preclinical

Molecular Formula: C25H27N3O3

Molecular Weight: 417.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C25H27N3O3/c29-24-22-18-8-9-19(16-18)23(22)25(30)28(24)31-15-14-26-10-12-27(13-11-26)21-7-3-5-17-4-1-2-6-20(17)21/h1-9,18-19,22-23H,10-16H2

Standard InChI Key:  XVVQTXOUNBDUSY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1783350

   4-[2-(4-Naphthalen-1-ylpiperazin-1-yl)ethoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 417.51

Molecular Weight (Monoisotopic): 417.2052

AlogP: 2.70

#Rotatable Bonds: 5

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.03

CX LogP: 2.94

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -0.71

References

1. Fiorino F, Magli E, Perissutti E, Severino B, Frecentese F, Esposito A, De Angelis F, Incisivo GM, Massarelli P, Nencini C, Di Gennaro E, Budillon A, Di Cintio A, Santagada V, Caliendo G..  (2011)  Synthesis of 1-naphtylpiperazine derivatives as serotoninergic ligands and their evaluation as antiproliferative agents.,  46  (6): [PMID:21440338] [10.1016/j.ejmech.2011.03.001]

Source

Source(1):

• Scientific Literature