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

ID: ALA4749056

PubChem CID: 162649927

Max Phase: Preclinical

Molecular Formula: C14H15NO5

Molecular Weight: 277.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc2cc(C(=O)NCCO)c(=O)oc2c1

Standard InChI:  InChI=1S/C14H15NO5/c1-2-19-10-4-3-9-7-11(13(17)15-5-6-16)14(18)20-12(9)8-10/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17)

Standard InChI Key:  AYSXXYXJCHALSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.9967   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -3.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216   -3.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374   -3.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5320   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291   -0.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2412   -2.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9474   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6566   -2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -3.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -3.4097    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
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4749056

   ---

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: 277.28

Molecular Weight (Monoisotopic): 277.0950

AlogP: 0.91

#Rotatable Bonds: 5

Polar Surface Area: 88.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.30

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.76

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