2-((5-(2-(trifluoromethyl)phenyl)furan-2-yl)methylene)hydrazinecarboximidamide hydrochloride

ID: ALA4785076

PubChem CID: 44542327

Max Phase: Preclinical

Molecular Formula: C13H12ClF3N4O

Molecular Weight: 296.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)o1

Standard InChI:  InChI=1S/C13H11F3N4O.ClH/c14-13(15,16)10-4-2-1-3-9(10)11-6-5-8(21-11)7-19-20-12(17)18;/h1-7H,(H4,17,18,20);1H/b19-7+;

Standard InChI Key:  PERQEXSBEQMUKF-YRQQTYEQSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   14.1113   -9.7327    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0249   -9.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8499   -9.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1066   -9.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -8.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723   -9.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8916   -8.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0643   -8.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8492   -7.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4616   -8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2889   -9.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2465   -8.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9898   -8.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8190   -8.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352   -7.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214   -8.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -9.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804   -9.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324   -7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2169   -7.7259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614   -6.6635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   -6.8791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
  6 13  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.25

Molecular Weight (Monoisotopic): 296.0885

AlogP: 2.78

#Rotatable Bonds: 3

Polar Surface Area: 87.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.59

CX LogP: 2.47

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.46

Np Likeness Score: -1.47

References

1. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

Source

Source(1):

• Scientific Literature