2-Propoxy-N-propylquinoline-4-carboxamide

ID: ALA4757250

PubChem CID: 162656478

Max Phase: Preclinical

Molecular Formula: C16H20N2O2

Molecular Weight: 272.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCNC(=O)c1cc(OCCC)nc2ccccc12

Standard InChI:  InChI=1S/C16H20N2O2/c1-3-9-17-16(19)13-11-15(20-10-4-2)18-14-8-6-5-7-12(13)14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19)

Standard InChI Key:  SBEAIIBOFBEQDK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   24.2815  -15.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2803  -16.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9951  -16.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7115  -16.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9933  -15.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7049  -15.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4145  -15.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4136  -14.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6973  -14.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9906  -14.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4276  -16.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4307  -17.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1404  -16.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8565  -16.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5693  -16.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5662  -16.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8527  -16.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1373  -16.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2854  -16.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4238  -16.5075    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
  2 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757250

   ---

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: 272.35

Molecular Weight (Monoisotopic): 272.1525

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.77

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.54

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