9-Methoxy-6-[4-(3-morpholinopropanoyl)piperazin-1-yl]-11Hindeno[1,2-c]quinolin-11-one

ID: ALA3585502

PubChem CID: 101885922

Max Phase: Preclinical

Molecular Formula: C28H30N4O4

Molecular Weight: 486.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCN3CCOCC3)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C28H30N4O4/c1-35-19-6-7-20-22(18-19)27(34)25-21-4-2-3-5-23(21)29-28(26(20)25)32-12-10-31(11-13-32)24(33)8-9-30-14-16-36-17-15-30/h2-7,18H,8-17H2,1H3

Standard InChI Key:  AYSWHGBNDBAXGD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3585502

   9-Methoxy-6-[4-(3-morpholin-4-ylpropanoyl)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: 486.57

Molecular Weight (Monoisotopic): 486.2267

AlogP: 2.83

#Rotatable Bonds: 5

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: 7.14

CX LogP: 2.79

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.93

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