6-{4-{2-[3-(Dimethylamino)propylamino]acetyl}piperazin-1-yl}-9-methoxy-11H-indeno[1,2-c]quinolin-11-one

ID: ALA3585493

PubChem CID: 101885916

Max Phase: Preclinical

Molecular Formula: C28H33N5O3

Molecular Weight: 487.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CNCCCN(C)C)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C28H33N5O3/c1-31(2)12-6-11-29-18-24(34)32-13-15-33(16-14-32)28-26-20-10-9-19(36-3)17-22(20)27(35)25(26)21-7-4-5-8-23(21)30-28/h4-5,7-10,17,29H,6,11-16,18H2,1-3H3

Standard InChI Key:  UIJLUHVCJFGILF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3585493

   6-[4-[2-[3-(Dimethylamino)propylamino]acetyl]piperazin-1-yl]-9-methoxyindeno[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: 487.60

Molecular Weight (Monoisotopic): 487.2583

AlogP: 2.64

#Rotatable Bonds: 8

Polar Surface Area: 78.01

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.48

CX LogP: 2.47

CX LogD: 0.32

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.78

References

1. 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