4-Amino-N'-[1,2,3,4-tetrahydronaphthalen-1-ylidene]butanehydrazide

ID: ALA2283208

PubChem CID: 76334481

Max Phase: Preclinical

Molecular Formula: C14H19N3O

Molecular Weight: 245.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCC(=O)N/N=C1\CCCc2ccccc21

Standard InChI:  InChI=1S/C14H19N3O/c15-10-4-9-14(18)17-16-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,5,7H,3-4,6,8-10,15H2,(H,17,18)/b16-13+

Standard InChI Key:  GWLSXHCWGUHWFX-DTQAZKPQSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   23.6182   -6.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2033   -7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3775   -7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9667   -8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2033   -6.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4440   -6.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8548   -7.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6806   -7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0955   -6.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9212   -6.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3320   -7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1410   -8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9212   -8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0975   -8.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6838   -9.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0967   -9.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9235   -9.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3294   -9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  6  7  1  0
  1  5  2  0
  1  6  1  0
 14  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
  7  8  2  0
  4 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2283208

   4-amino-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]butanamide

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: 245.33

Molecular Weight (Monoisotopic): 245.1528

AlogP: 1.58

#Rotatable Bonds: 4

Polar Surface Area: 67.48

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.81

CX Basic pKa: 9.98

CX LogP: 1.21

CX LogD: -1.15

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -0.93

References

1. Bansal SK, Sinha BN, Khosa RL.  (2013)  -Amino butyric acid analogs as novel potent GABA-AT inhibitors: molecular docking, synthesis, and biological evaluation,  22  (1): [10.1007/s00044-012-0023-0]

Source

Source(1):

• Scientific Literature