6-{4-[2-(2-Hydroxyethylamino)acetyl]piperazin-1-yl}-9-methoxy-11H-indeno[1,2-c]quinolin-11-one

ID: ALA3585491

PubChem CID: 101885915

Max Phase: Preclinical

Molecular Formula: C25H26N4O4

Molecular Weight: 446.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H26N4O4/c1-33-16-6-7-17-19(14-16)24(32)22-18-4-2-3-5-20(18)27-25(23(17)22)29-11-9-28(10-12-29)21(31)15-26-8-13-30/h2-7,14,26,30H,8-13,15H2,1H3

Standard InChI Key:  XYZLSPRUAWQJRC-UHFFFAOYSA-N

Molfile:  

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   -2.4271    7.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    8.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3585491

   6-[4-[2-(2-Hydroxyethylamino)acetyl]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: 446.51

Molecular Weight (Monoisotopic): 446.1954

AlogP: 1.69

#Rotatable Bonds: 6

Polar Surface Area: 95.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.33

CX LogP: 1.70

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.55

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