9-Methoxy-6-{4-[2-(piperazin-1-yl)acetyl]piperazin-1-yl}-11Hindeno[1,2-c]quinolin-11-one

ID: ALA3585494

PubChem CID: 101885917

Max Phase: Preclinical

Molecular Formula: C27H29N5O3

Molecular Weight: 471.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CN3CCNCC3)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C27H29N5O3/c1-35-18-6-7-19-21(16-18)26(34)24-20-4-2-3-5-22(20)29-27(25(19)24)32-14-12-31(13-15-32)23(33)17-30-10-8-28-9-11-30/h2-7,16,28H,8-15,17H2,1H3

Standard InChI Key:  AFTYTORWLILVGK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3585494

   9-Methoxy-6-[4-(2-piperazin-1-ylacetyl)piperazin-1-yl]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: 471.56

Molecular Weight (Monoisotopic): 471.2270

AlogP: 2.01

#Rotatable Bonds: 4

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: 8.92

CX LogP: 2.24

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -0.84

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