amino(2-(4-tert-butylbenzylidene)hydrazinyl)methaniminium chloride

ID: ALA2346955

PubChem CID: 71716510

Max Phase: Preclinical

Molecular Formula: C12H19ClN4

Molecular Weight: 218.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(/C=N/NC(=N)N)cc1.Cl

Standard InChI:  InChI=1S/C12H18N4.ClH/c1-12(2,3)10-6-4-9(5-7-10)8-15-16-11(13)14;/h4-8H,1-3H3,(H4,13,14,16);1H/b15-8+;

Standard InChI Key:  CSBZSDRYSOAFDZ-TWNLEINFSA-N

Molfile:  

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    8.7291  -11.2921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3965  -12.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954  -13.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034  -13.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131  -13.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102  -12.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016  -12.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214  -13.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285  -13.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368  -13.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439  -13.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522  -13.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426  -12.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887  -12.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885  -11.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811  -12.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782  -11.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END

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: 218.30

Molecular Weight (Monoisotopic): 218.1531

AlogP: 1.80

#Rotatable Bonds: 2

Polar Surface Area: 74.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.50

CX LogP: 2.51

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.40

Np Likeness Score: -1.40

References

1. Ring JR, Zheng F, Haubner AJ, Littleton JM, Crooks PA..  (2013)  Improving the inhibitory activity of arylidenaminoguanidine compounds at the N-methyl-D-aspartate receptor complex from a recursive computational-experimental structure-activity relationship study.,  21  (7): [PMID:23465801] [10.1016/j.bmc.2013.01.051]

Source

Source(1):

• Scientific Literature