SID24785669

ID: ALA3196910

PubChem CID: 9598224

Max Phase: Preclinical

Molecular Formula: C20H19N3O

Molecular Weight: 317.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)CNc1cccc2ccccc12)c1ccccc1

Standard InChI:  InChI=1S/C20H19N3O/c1-15(16-8-3-2-4-9-16)22-23-20(24)14-21-19-13-7-11-17-10-5-6-12-18(17)19/h2-13,21H,14H2,1H3,(H,23,24)/b22-15+

Standard InChI Key:  PRRXPNCEAMDEJK-PXLXIMEGSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.5395    5.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    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
   -1.2964    1.4973    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
    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
   -2.6111   -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
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    9.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   12.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   12.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2098    7.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444   12.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0
  2  6  1  0
  2 15  1  0
  3  4  1  0
  3 17  2  0
  4 18  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
  8 13  1  0
  9 12  1  0
 10 12  2  0
 11 14  1  0
 13 14  2  0
 15 18  1  0
 16 17  1  0
 16 19  2  0
 16 20  1  0
 17 23  1  0
 19 21  1  0
 20 22  2  0
 21 24  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3196910

   2-(1-naphthylamino)-N'-[(1E)-1-phenylethylidene]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: 317.39

Molecular Weight (Monoisotopic): 317.1528

AlogP: 3.79

#Rotatable Bonds: 5

Polar Surface Area: 53.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.65

CX Basic pKa: 2.21

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays