3-(Diethoxymethyl)-4-methylquinolin-2(1H)-one

ID: ALA4740737

PubChem CID: 162645090

Max Phase: Preclinical

Molecular Formula: C15H19NO3

Molecular Weight: 261.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(OCC)c1c(C)c2ccccc2[nH]c1=O

Standard InChI:  InChI=1S/C15H19NO3/c1-4-18-15(19-5-2)13-10(3)11-8-6-7-9-12(11)16-14(13)17/h6-9,15H,4-5H2,1-3H3,(H,16,17)

Standard InChI Key:  OTAOHXHIPJRRKH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   39.6605  -11.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6593  -12.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3741  -12.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3723  -10.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0877  -11.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0910  -12.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8027  -12.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5157  -12.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5123  -11.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7961  -10.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7915  -10.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2255  -10.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2312  -12.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.2229  -10.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.9412  -11.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.9362   -9.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6544  -10.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3701  -11.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9336   -8.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
  8 13  2  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 15 17  1  0
 17 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740737

   ---

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: 261.32

Molecular Weight (Monoisotopic): 261.1365

AlogP: 2.91

#Rotatable Bonds: 5

Polar Surface Area: 51.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.06

CX Basic pKa: ┄

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -0.30

References

1. Li J,Clark BR.  (2020)  Synthesis of Natural and Unnatural Quinolones Inhibiting the Growth and Motility of Bacteria.,  83  (10): [PMID:33047958] [10.1021/acs.jnatprod.0c00865]

Source

Source(1):

• Scientific Literature