N-(2-(Dimethylamino)ethyl)-2-(hexyloxy)quinoline-4-carboxamide

ID: ALA4758940

PubChem CID: 156634614

Max Phase: Preclinical

Molecular Formula: C20H29N3O2

Molecular Weight: 343.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCOc1cc(C(=O)NCCN(C)C)c2ccccc2n1

Standard InChI:  InChI=1S/C20H29N3O2/c1-4-5-6-9-14-25-19-15-17(20(24)21-12-13-23(2)3)16-10-7-8-11-18(16)22-19/h7-8,10-11,15H,4-6,9,12-14H2,1-3H3,(H,21,24)

Standard InChI Key:  RZWKVGPJXCHYFX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.1029  -15.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018  -16.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166  -17.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331  -16.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148  -15.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265  -15.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362  -15.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353  -14.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189  -14.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121  -14.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492  -17.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523  -17.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621  -16.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782  -17.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -16.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072  -17.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877  -17.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741  -16.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587  -17.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451  -16.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296  -17.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161  -16.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007  -17.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8201  -16.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1103  -17.8973    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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
 16 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758940

   ---

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: 343.47

Molecular Weight (Monoisotopic): 343.2260

AlogP: 3.49

#Rotatable Bonds: 10

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: 8.51

CX LogP: 3.87

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.27

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