SID24783399

ID: ALA3208553

PubChem CID: 46501876

Max Phase: Preclinical

Molecular Formula: C15H19FN2O

Molecular Weight: 262.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(=O)N/N=C(C)/C=C/c1ccccc1F

Standard InChI:  InChI=1S/C15H19FN2O/c1-3-4-9-15(19)18-17-12(2)10-11-13-7-5-6-8-14(13)16/h5-8,10-11H,3-4,9H2,1-2H3,(H,18,19)/b11-10+,17-12+

Standard InChI Key:  DAOSNPCWFXBBEQ-SXSSDGSKSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6990   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0002   -1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0386   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2 14  2  0
  3  4  1  0
  3 10  2  0
  4 14  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
  6  9  2  0
  7 11  2  0
  8 12  1  0
  9 13  1  0
 10 11  1  0
 10 16  1  0
 12 13  2  0
 14 15  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3208553

   N'-[(2E,3E)-4-(2-Fluorophenyl)but-3-EN-2-ylidene]pentanehydrazide

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: 262.33

Molecular Weight (Monoisotopic): 262.1481

AlogP: 3.52

#Rotatable Bonds: 6

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: 11.83

CX Basic pKa: 1.91

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -1.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays