6-(3,4-Dimethoxyphenyl)-N-(2-morpholinoethyl)-3-(1,3,4-oxadiazol-2-yl)quinolin-4-amine

ID: ALA4558621

PubChem CID: 155557567

Max Phase: Preclinical

Molecular Formula: C25H27N5O4

Molecular Weight: 461.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCN4CCOCC4)c3c2)cc1OC

Standard InChI:  InChI=1S/C25H27N5O4/c1-31-22-6-4-18(14-23(22)32-2)17-3-5-21-19(13-17)24(20(15-27-21)25-29-28-16-34-25)26-7-8-30-9-11-33-12-10-30/h3-6,13-16H,7-12H2,1-2H3,(H,26,27)

Standard InChI Key:  LXUUOTNZDNGCQU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4558621

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 461.52

Molecular Weight (Monoisotopic): 461.2063

AlogP: 3.71

#Rotatable Bonds: 8

Polar Surface Area: 94.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.14

CX LogP: 1.74

CX LogD: 1.54

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.28

References

1. Kundu B, Das SK, Paul Chowdhuri S, Pal S, Sarkar D, Ghosh A, Mukherjee A, Bhattacharya D, Das BB, Talukdar A..  (2019)  Discovery and Mechanistic Study of Tailor-Made Quinoline Derivatives as Topoisomerase 1 Poison with Potent Anticancer Activity.,  62  (7): [PMID:30897325] [10.1021/acs.jmedchem.8b01938]

Source

Source(1):

• Scientific Literature