N-(2-(Diethylamino)ethyl)-2-(pentyloxy)quinoline-4-carboxamide

ID: ALA4744198

PubChem CID: 85772685

Max Phase: Preclinical

Molecular Formula: C21H31N3O2

Molecular Weight: 357.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1

Standard InChI:  InChI=1S/C21H31N3O2/c1-4-7-10-15-26-20-16-18(17-11-8-9-12-19(17)23-20)21(25)22-13-14-24(5-2)6-3/h8-9,11-12,16H,4-7,10,13-15H2,1-3H3,(H,22,25)

Standard InChI Key:  VMEWAWBOPHKDCM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.4271   -6.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260   -7.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -8.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -7.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -6.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -6.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -5.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -5.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529   -8.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560   -9.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -7.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -7.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837   -8.1851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -8.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3868   -9.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899   -7.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0961   -9.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991   -8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -8.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 16 19  1  0
 16 20  1  0
 19 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744198

   N-[2-(diethylamino)ethyl]-2-pentoxyquinoline-4-carboxamide

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: 357.50

Molecular Weight (Monoisotopic): 357.2416

AlogP: 3.88

#Rotatable Bonds: 11

Polar Surface Area: 54.46

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 4.14

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.41

References

1. Tang Q,Xu Z,Jin M,Shu T,Chen Y,Feng L,Zhang Q,Lan K,Wu S,Zhou HB.  (2020)  Identification of dibucaine derivatives as novel potent enterovirus 2C helicase inhibitors: In vitro, in vivo, and combination therapy study.,  202  [PMID:32619885] [10.1016/j.ejmech.2020.112310]

Source

Source(1):

• Scientific Literature