9-Methoxy-6-{4-[(oxiran-2-yl)methyl]piperazin-1-yl}-11H-indeno-[1,2-c]quinolin-11-one

ID: ALA3585503

PubChem CID: 87566735

Max Phase: Preclinical

Molecular Formula: C24H23N3O3

Molecular Weight: 401.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(CC3CO3)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C24H23N3O3/c1-29-15-6-7-17-19(12-15)23(28)21-18-4-2-3-5-20(18)25-24(22(17)21)27-10-8-26(9-11-27)13-16-14-30-16/h2-7,12,16H,8-11,13-14H2,1H3

Standard InChI Key:  QUJUQCVBTJVCGU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3585503

   9-Methoxy-6-[4-(oxiran-2-ylmethyl)piperazin-1-yl]-11h-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: 401.47

Molecular Weight (Monoisotopic): 401.1739

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.58

CX LogP: 3.50

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.41

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