SID17412227

ID: ALA3213709

PubChem CID: 5334648

Max Phase: Preclinical

Molecular Formula: C19H15FN2O

Molecular Weight: 306.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H15FN2O/c20-17-10-8-14(9-11-17)13-21-22-19(23)12-16-6-3-5-15-4-1-2-7-18(15)16/h1-11,13H,12H2,(H,22,23)/b21-13+

Standard InChI Key:  PZDUQHZQWYHABI-FYJGNVAPSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -8.8002   10.3777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    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
   -1.2907    2.9981    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
   -2.5870    3.7544    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
   -5.1681    8.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7625    9.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    9.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    7.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7662    8.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  2 14  2  0
  3  4  1  0
  3 14  1  0
  4 18  2  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  1  0
  6 10  2  0
  7 11  1  0
  7 12  2  0
  8 15  1  0
  9 14  1  0
 10 13  1  0
 11 13  2  0
 12 16  1  0
 15 16  2  0
 17 18  1  0
 17 20  2  0
 17 21  1  0
 19 22  2  0
 19 23  1  0
 20 22  1  0
 21 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213709

   N'-(4-fluorobenzylidene)-2-(1-naphthyl)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: 306.34

Molecular Weight (Monoisotopic): 306.1168

AlogP: 3.67

#Rotatable Bonds: 4

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.81

CX Basic pKa: 1.87

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays