4,4'-bis(1-(2-(4-fluorophenyl)hydrazono)ethyl)biphenyl

ID: ALA4550376

PubChem CID: 146301731

Max Phase: Preclinical

Molecular Formula: C28H24F2N4

Molecular Weight: 454.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=N\Nc1ccc(F)cc1)c1ccc(-c2ccc(/C(C)=N/Nc3ccc(F)cc3)cc2)cc1

Standard InChI:  InChI=1S/C28H24F2N4/c1-19(31-33-27-15-11-25(29)12-16-27)21-3-7-23(8-4-21)24-9-5-22(6-10-24)20(2)32-34-28-17-13-26(30)14-18-28/h3-18,33-34H,1-2H3/b31-19+,32-20+

Standard InChI Key:  YMFBHEDACJJXCU-GKTLAHRSSA-N

Molfile:  

 
     RDKit          2D

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   39.9052   -3.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6109   -2.9226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7243   -5.3886    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 19 33  1  0
 28 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4550376

   ---

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: 454.52

Molecular Weight (Monoisotopic): 454.1969

AlogP: 7.30

#Rotatable Bonds: 7

Polar Surface Area: 48.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.06

CX LogP: 7.25

CX LogD: 7.25

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.82

References

1. Thamban Chandrika N, Dennis EK, Shrestha SK, Ngo HX, Green KD, Kwiatkowski S, Deaciuc AG, Dwoskin LP, Watt DS, Garneau-Tsodikova S..  (2019)  N,N'-diaryl-bishydrazones in a biphenyl platform: Broad spectrum antifungal agents.,  164  [PMID:30597328] [10.1016/j.ejmech.2018.12.042]

Source

Source(1):

• Scientific Literature