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

ID: ALA4782104

PubChem CID: 162663940

Max Phase: Preclinical

Molecular Formula: C14H16N2O4

Molecular Weight: 276.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)NO)c(=O)oc2c1

Standard InChI:  InChI=1S/C14H16N2O4/c1-3-16(4-2)10-6-5-9-7-11(13(17)15-19)14(18)20-12(9)8-10/h5-8,19H,3-4H2,1-2H3,(H,15,17)

Standard InChI Key:  VPTSNQHELASWRG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   29.0378   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0366   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7447   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4543   -3.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4515   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7429   -2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1577   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8669   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1627   -3.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8697   -3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5785   -3.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5731   -2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5702   -1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2823   -2.5324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9885   -2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3286   -3.7740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6212   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3279   -4.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6199   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9132   -3.7729    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
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782104

   ---

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: 276.29

Molecular Weight (Monoisotopic): 276.1110

AlogP: 1.76

#Rotatable Bonds: 4

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: 8.74

CX Basic pKa: 4.15

CX LogP: 1.38

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.50

Np Likeness Score: -0.84

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