9-Methoxy-6-(piperazin-1-yl)-11H-indeno[1,2-c]quinolin-11-one

ID: ALA408668

Chembl Id: CHEMBL408668

PubChem CID: 24205986

Max Phase: Preclinical

Molecular Formula: C21H19N3O2

Molecular Weight: 345.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(N2CCNCC2)nc2ccccc12

Standard InChI:  InChI=1S/C21H19N3O2/c1-26-13-6-7-14-16(12-13)20(25)18-15-4-2-3-5-17(15)23-21(19(14)18)24-10-8-22-9-11-24/h2-7,12,22H,8-11H2,1H3

Standard InChI Key:  DNTOUPQUQYDGOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA408668

   9-Methoxy-6-(piperazin-1-yl)-11H-indeno[1,2-c]quinolin-11-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: 345.40

Molecular Weight (Monoisotopic): 345.1477

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 54.46

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.66

CX LogP: 3.27

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.24

References

1. Tseng CH, Chen YL, Lu PJ, Yang CN, Tzeng CC..  (2008)  Synthesis and antiproliferative evaluation of certain indeno[1,2-c]quinoline derivatives.,  16  (6): [PMID:18180162] [10.1016/j.bmc.2007.12.028]

2. Tseng C, Tzeng C, Chiu C, Yang C, Lu P, Chou C, Liu C, Chen Y.  (2014)  Synthesis and antiproliferative evaluation of 9-methoxy-6-(piperazin-1-yl)-11H-indeno[1,2-c]quinoline-11-one derivatives. Part 4,  5  (7): [10.1039/C4MD00133H]

Source

Source(1):

• Scientific Literature