ID: ALA4452163

Max Phase: Preclinical

Molecular Formula: C26H18F4N4

Molecular Weight: 462.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1cccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4cccc(F)c4F)c3)cc2)c1F

Standard InChI:  InChI=1S/C26H18F4N4/c27-21-6-2-8-23(25(21)29)33-31-15-17-10-12-19(13-11-17)20-5-1-4-18(14-20)16-32-34-24-9-3-7-22(28)26(24)30/h1-16,33-34H/b31-15+,32-16+

Standard InChI Key:  YTTLDLKRYGJTER-IHXWQEJPSA-N

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

Properties

Molecular Weight: 462.45

Molecular Weight (Monoisotopic): 462.1468

AlogP: 6.80

#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: 4.72

CX LogP: 7.85

CX LogD: 7.84

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -1.11

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