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

ID: ALA3585500

PubChem CID: 122179632

Max Phase: Preclinical

Molecular Formula: C29H35N5O3

Molecular Weight: 501.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H35N5O3/c1-32(2)14-6-12-30-13-11-25(35)33-15-17-34(18-16-33)29-27-21-10-9-20(37-3)19-23(21)28(36)26(27)22-7-4-5-8-24(22)31-29/h4-5,7-10,19,30H,6,11-18H2,1-3H3

Standard InChI Key:  ZAFXZDLAYOANAW-UHFFFAOYSA-N

Molfile:  

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 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3585500

   ---

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: 501.63

Molecular Weight (Monoisotopic): 501.2740

AlogP: 3.03

#Rotatable Bonds: 9

Polar Surface Area: 78.01

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.77

CX LogP: 2.71

CX LogD: -0.02

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.75

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