ID: ALA4460542

Max Phase: Preclinical

Molecular Formula: C26H18F4N4

Molecular Weight: 462.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(F)cc4F)c3)cc2)c(F)c1

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

Standard InChI Key:  LAAOZBZXIFLDRK-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: 4.73

CX LogP: 7.85

CX LogD: 7.84

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -1.17

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