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

ID: ALA3585495

PubChem CID: 101885919

Max Phase: Preclinical

Molecular Formula: C27H28N4O4

Molecular Weight: 472.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CN3CCOCC3)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C27H28N4O4/c1-34-18-6-7-19-21(16-18)26(33)24-20-4-2-3-5-22(20)28-27(25(19)24)31-10-8-30(9-11-31)23(32)17-29-12-14-35-15-13-29/h2-7,16H,8-15,17H2,1H3

Standard InChI Key:  UCYXCBNGVNZKNC-UHFFFAOYSA-N

Molfile:  

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 12 27  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3585495

   9-Methoxy-6-[4-(2-morpholin-4-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: 472.55

Molecular Weight (Monoisotopic): 472.2111

AlogP: 2.44

#Rotatable Bonds: 4

Polar Surface Area: 75.21

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.72

CX LogP: 2.56

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.00

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