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

ID: ALA4570067

PubChem CID: 153370142

Max Phase: Preclinical

Molecular Formula: C26H29N5O4

Molecular Weight: 475.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCN4CCOCC4)c3c2)cc1OC

Standard InChI:  InChI=1S/C26H29N5O4/c1-32-23-7-5-19(15-24(23)33-2)18-4-6-22-20(14-18)25(21(16-28-22)26-30-29-17-35-26)27-8-3-9-31-10-12-34-13-11-31/h4-7,14-17H,3,8-13H2,1-2H3,(H,27,28)

Standard InChI Key:  RSZMDVXYBFLGQU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4570067

   ---

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: 475.55

Molecular Weight (Monoisotopic): 475.2220

AlogP: 4.10

#Rotatable Bonds: 9

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: 7.39

CX LogP: 1.80

CX LogD: 1.41

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.24

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