amino(2-(3-cyanobenzylidene)hydrazinyl)methaniminium chloride

ID: ALA2346956

PubChem CID: 71584183

Max Phase: Preclinical

Molecular Formula: C9H10ClN5

Molecular Weight: 187.21

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Amino(2-(3-Cyanobenzylidene)Hydrazinyl)Methaniminium Chloride | CHEMBL2346956|Amino(2-(3-Cyanobenzylidene)Hydrazinyl)Methaniminium Chloride|SCHEMBL5703141|BDBM50490866

Canonical SMILES:  Cl.N#Cc1cccc(/C=N/NC(=N)N)c1

Standard InChI:  InChI=1S/C9H9N5.ClH/c10-5-7-2-1-3-8(4-7)6-13-14-9(11)12;/h1-4,6H,(H4,11,12,14);1H/b13-6+;

Standard InChI Key:  UOLWGBGQVKXROG-AWFSDRIXSA-N

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   16.7731  -11.8823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7211  -12.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200  -13.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4280  -13.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377  -13.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1349  -12.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4262  -12.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8460  -13.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5531  -13.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2614  -13.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9685  -13.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6769  -13.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9672  -12.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119  -13.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081  -14.1698    0.0000 N   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
  3 14  1  0
 14 15  3  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: 187.21

Molecular Weight (Monoisotopic): 187.0858

AlogP: 0.38

#Rotatable Bonds: 2

Polar Surface Area: 98.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.44

CX LogP: 0.82

CX LogD: -0.23

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.35

Np Likeness Score: -2.00

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