SID17510483

ID: ALA3212115

PubChem CID: 9657941

Max Phase: Preclinical

Molecular Formula: C20H23N3O2

Molecular Weight: 337.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccccc1

Standard InChI:  InChI=1S/C20H23N3O2/c24-19(23-22-16-17-10-4-1-5-11-17)14-8-3-9-15-21-20(25)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,21,25)(H,23,24)/b22-16+

Standard InChI Key:  OVYLEHMYYWAMDO-CJLVFECKSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431  -10.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794  -12.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815  -10.5187    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
    2.5973   -1.5031    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
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755  -14.2734    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
    9.0776  -12.7726    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
   10.3719  -15.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738  -15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667  -16.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687  -16.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651  -17.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0
  2 18  2  0
  3  7  1  0
  3 17  1  0
  4  5  1  0
  4 13  2  0
  5 18  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  8 11  1  0
  9 12  2  0
 10 13  1  0
 10 15  2  0
 10 16  1  0
 11 14  2  0
 12 14  1  0
 15 19  1  0
 16 20  2  0
 17 23  1  0
 18 22  1  0
 19 21  2  0
 20 21  1  0
 22 24  1  0
 23 25  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212115

   N-{6-[(2E)-2-benzylidenehydrazino]-6-oxohexyl}benzamide

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: 337.42

Molecular Weight (Monoisotopic): 337.1790

AlogP: 3.13

#Rotatable Bonds: 9

Polar Surface Area: 70.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: 2.11

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -1.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays