2-Oxo-7-propoxy-2H-chromene-3-carbohydrazide

ID: ALA4798512

PubChem CID: 162675994

Max Phase: Preclinical

Molecular Formula: C13H14N2O4

Molecular Weight: 262.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCOc1ccc2cc(C(=O)NN)c(=O)oc2c1

Standard InChI:  InChI=1S/C13H14N2O4/c1-2-5-18-9-4-3-8-6-10(12(16)15-14)13(17)19-11(8)7-9/h3-4,6-7H,2,5,14H2,1H3,(H,15,16)

Standard InChI Key:  FDBNWSFARWSLCZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   29.4629  -10.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4617  -11.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1698  -12.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8794  -11.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8766  -10.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1680  -10.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5828  -10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2920  -10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5878  -12.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2948  -11.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0036  -12.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9982  -10.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9953   -9.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7074  -10.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4136  -10.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7537  -12.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0463  -11.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3383  -12.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6309  -11.8122    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
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4798512

   ---

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: 262.26

Molecular Weight (Monoisotopic): 262.0954

AlogP: 1.19

#Rotatable Bonds: 4

Polar Surface Area: 94.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 2.91

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.37

Np Likeness Score: -0.90

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