N-[2-(Diethylamino)ethyl]-2-(pentan-3-yloxy)quinoline-4-carboxamide

ID: ALA4588845

PubChem CID: 155567257

Max Phase: Preclinical

Molecular Formula: C21H31N3O2

Molecular Weight: 357.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)Oc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1

Standard InChI:  InChI=1S/C21H31N3O2/c1-5-16(6-2)26-20-15-18(17-11-9-10-12-19(17)23-20)21(25)22-13-14-24(7-3)8-4/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,22,25)

Standard InChI Key:  CRJJDKZGBWUFMR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.8288  -20.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5368  -21.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5350  -19.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2436  -20.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2444  -20.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9529  -21.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6612  -20.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6565  -20.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9474  -19.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3705  -21.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0766  -20.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9430  -18.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6486  -18.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2332  -18.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7859  -21.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0734  -20.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6442  -17.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498  -17.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3454  -16.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0510  -15.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6356  -15.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6312  -15.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0466  -15.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7795  -19.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4920  -20.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 21 24  1  0
 17 25  1  0
 16 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4588845

   ---

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: 3.87

#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: 9.04

CX LogP: 4.19

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.19

References

1. Musharrafieh R, Zhang J, Tuohy P, Kitamura N, Bellampalli SS, Hu Y, Khanna R, Wang J..  (2019)  Discovery of Quinoline Analogues as Potent Antivirals against Enterovirus D68 (EV-D68).,  62  (8): [PMID:30912944] [10.1021/acs.jmedchem.9b00115]

Source

Source(1):

• Scientific Literature