3-(2-(4-(naphthalen-1-yl)piperazin-1-yl)ethoxy)benzo[d][1,2,3]triazin-4(3H)-one

ID: ALA1783348

Chembl Id: CHEMBL1783348

PubChem CID: 53304669

Max Phase: Preclinical

Molecular Formula: C23H23N5O2

Molecular Weight: 401.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nnn1OCCN1CCN(c2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C23H23N5O2/c29-23-20-9-3-4-10-21(20)24-25-28(23)30-17-16-26-12-14-27(15-13-26)22-11-5-7-18-6-1-2-8-19(18)22/h1-11H,12-17H2

Standard InChI Key:  GTEJVFXEOPITIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1783348

   3-(2-(4-(naphthalen-1-yl)piperazin-1-yl)ethoxy)benzo[d][1,2,3]triazin-4(3H)-one

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: 401.47

Molecular Weight (Monoisotopic): 401.1852

AlogP: 2.20

#Rotatable Bonds: 5

Polar Surface Area: 63.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.95

CX LogP: 4.91

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.34

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