7-(Diethylamino)-N-(2-hydroxyethyl)-2-oxo-2H-chromene-3-carboxamide

ID: ALA4793683

PubChem CID: 16756041

Max Phase: Preclinical

Molecular Formula: C16H20N2O4

Molecular Weight: 304.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)NCCO)c(=O)oc2c1

Standard InChI:  InChI=1S/C16H20N2O4/c1-3-18(4-2)12-6-5-11-9-13(15(20)17-7-8-19)16(21)22-14(11)10-12/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,17,20)

Standard InChI Key:  RMPMIJCADRBNDW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   34.5971  -10.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5960  -10.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3040  -11.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0137  -10.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0109  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3022   -9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7170   -9.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4263  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7220  -11.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4291  -10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1378  -11.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1325   -9.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1296   -8.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8417  -10.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5479   -9.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2571  -10.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9633   -9.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8880  -11.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1806  -10.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8873  -12.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1793  -12.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4725  -11.3216    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  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  4  9  1  0
  8 10  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793683

   7-(diethylamino)-N-(2-hydroxyethyl)-2-oxo-2h-chromene-3-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: 304.35

Molecular Weight (Monoisotopic): 304.1423

AlogP: 1.36

#Rotatable Bonds: 6

Polar Surface Area: 82.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.16

CX LogP: 0.92

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.91

References

1. Ji H,Tan Y,Gan N,Zhang J,Li S,Zheng X,Wang Z,Yi W.  (2021)  Synthesis and anticancer activity of new coumarin-3-carboxylic acid derivatives as potential lactatetransportinhibitors.,  29  [PMID:33221062] [10.1016/j.bmc.2020.115870]

Source

Source(1):

• Scientific Literature