9-Methoxy-6-{4-[3-(piperazin-1-yl)propanoyl]piperazin-1-yl}-11H-indeno [1,2-c]quinolin-11-one

ID: ALA3585501

PubChem CID: 122179633

Max Phase: Preclinical

Molecular Formula: C28H31N5O3

Molecular Weight: 485.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCN3CCNCC3)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C28H31N5O3/c1-36-19-6-7-20-22(18-19)27(35)25-21-4-2-3-5-23(21)30-28(26(20)25)33-16-14-32(15-17-33)24(34)8-11-31-12-9-29-10-13-31/h2-7,18,29H,8-17H2,1H3

Standard InChI Key:  XGSSNDFXZGUWAK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3585501

   ---

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: 485.59

Molecular Weight (Monoisotopic): 485.2427

AlogP: 2.40

#Rotatable Bonds: 5

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: 9.26

CX LogP: 2.48

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

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