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

ID: ALA3585505

PubChem CID: 101885923

Max Phase: Preclinical

Molecular Formula: C26H30N4O3

Molecular Weight: 446.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H30N4O3/c1-28(2)15-17(31)16-29-10-12-30(13-11-29)26-24-19-9-8-18(33-3)14-21(19)25(32)23(24)20-6-4-5-7-22(20)27-26/h4-9,14,17,31H,10-13,15-16H2,1-3H3

Standard InChI Key:  CGMHXEPQKJVKEP-UHFFFAOYSA-N

Molfile:  

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   -1.0528   -2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2497    8.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    8.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3585505

   6-[4-[3-(Dimethylamino)-2-hydroxypropyl]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: 446.55

Molecular Weight (Monoisotopic): 446.2318

AlogP: 2.50

#Rotatable Bonds: 6

Polar Surface Area: 69.14

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.83

CX LogP: 3.04

CX LogD: 1.60

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.68

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