7-(Diethylamino)-2-oxo-2H-chromene-3-carbohydrazide

ID: ALA4754071

Cas Number: 100343-98-4

PubChem CID: 127564

Product Number: D131373, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H17N3O3

Molecular Weight: 275.31

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H17N3O3/c1-3-17(4-2)10-6-5-9-7-11(13(18)16-15)14(19)20-12(9)8-10/h5-8H,3-4,15H2,1-2H3,(H,16,18)

Standard InChI Key:  LYBMHAINSFEHRL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.0309  -10.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297  -10.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378  -11.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474  -10.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -9.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558  -11.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629  -10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716  -11.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   -9.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -8.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754  -10.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217  -11.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143  -10.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211  -12.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130  -12.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063  -11.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817   -9.6700    0.0000 N   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
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4754071

   7-(Diethylamino)coumarin-3-carbohydrazide

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: 275.31

Molecular Weight (Monoisotopic): 275.1270

AlogP: 1.24

#Rotatable Bonds: 4

Polar Surface Area: 88.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: 4.18

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.38

Np Likeness Score: -1.14

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