SID24822713

ID: ALA3207983

PubChem CID: 9595989

Max Phase: Preclinical

Molecular Formula: C20H19N3O2

Molecular Weight: 333.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(/C=C/c1ccco1)=N\NC(=O)CNc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H19N3O2/c1-15(8-11-19-7-4-12-25-19)22-23-20(24)14-21-18-10-9-16-5-2-3-6-17(16)13-18/h2-13,21H,14H2,1H3,(H,23,24)/b11-8+,22-15+

Standard InChI Key:  NJGJNLYYIRGPDT-QIHXSDHKSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -9.2298   11.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    3.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    6.0101    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
    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
   -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
   -2.6111   -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
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922   10.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983    7.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7941    9.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7964    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4437    9.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6970   12.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4472   11.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579    8.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  1 23  1  0
  2 17  2  0
  3  8  1  0
  3 16  1  0
  4  5  1  0
  4 17  1  0
  5 19  2  0
  6  7  1  0
  6  9  2  0
  6 12  1  0
  7 10  2  0
  7 13  1  0
  8  9  1  0
  8 11  2  0
 10 11  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
 16 17  1  0
 18 20  1  0
 18 22  2  0
 19 21  1  0
 19 25  1  0
 20 21  2  0
 22 24  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3207983

   N'-[(1E,2E)-3-(2-furyl)-1-methylprop-2-enylidene]-2-(2-naphthylamino)acetohydrazide

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: 333.39

Molecular Weight (Monoisotopic): 333.1477

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 66.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.67

CX Basic pKa: 2.08

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays