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

ID: ALA4786605

PubChem CID: 162667231

Max Phase: Preclinical

Molecular Formula: C17H14N2O4

Molecular Weight: 310.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NNC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O

Standard InChI:  InChI=1S/C17H14N2O4/c18-19-16(20)14-8-12-6-7-13(9-15(12)23-17(14)21)22-10-11-4-2-1-3-5-11/h1-9H,10,18H2,(H,19,20)

Standard InChI Key:  MXXNPLWPSKAXAH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   41.1801  -10.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1789  -11.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8870  -11.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5966  -11.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5938  -10.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8852  -10.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3000  -10.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0092  -10.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3050  -11.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0120  -11.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7208  -11.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7154  -10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7125   -9.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4246  -10.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.1308  -10.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4709  -11.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7635  -11.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0555  -11.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3488  -11.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6413  -11.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6402  -12.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3526  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0572  -12.5807    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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4786605

   ---

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: 310.31

Molecular Weight (Monoisotopic): 310.0954

AlogP: 1.98

#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: 11.56

CX Basic pKa: 2.91

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.33

Np Likeness Score: -0.79

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