SID17432646

ID: ALA3211228

Cas Number: 301307-60-8

PubChem CID: 9582584

Max Phase: Preclinical

Molecular Formula: C14H12N2O4

Molecular Weight: 272.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccco1)C1COc2ccccc2O1

Standard InChI:  InChI=1S/C14H12N2O4/c17-14(16-15-8-10-4-3-7-18-10)13-9-19-11-5-1-2-6-12(11)20-13/h1-8,13H,9H2,(H,16,17)/b15-8+

Standard InChI Key:  OPFBQGORAOGBAG-OVCLIPMQSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -1.2964    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383    7.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8521    5.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1055    7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8557    6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 11  1  0
  3 10  2  0
  4 16  1  0
  4 19  1  0
  5  6  1  0
  5 10  1  0
  6 17  2  0
  7  9  1  0
  7 12  2  0
  8 10  1  0
  8 11  1  0
  9 13  2  0
 12 14  1  0
 13 15  1  0
 14 15  2  0
 16 17  1  0
 16 18  2  0
 18 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211228

   N'-(2-furylmethylene)-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.26

Molecular Weight (Monoisotopic): 272.0797

AlogP: 1.57

#Rotatable Bonds: 3

Polar Surface Area: 73.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.33

CX Basic pKa: ┄

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -1.26

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays