ID: ALA4544632

Max Phase: Preclinical

Molecular Formula: C28H20N6

Molecular Weight: 440.51

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(C#N)cc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C28H20N6/c29-17-21-5-13-27(14-6-21)33-31-19-23-1-9-25(10-2-23)26-11-3-24(4-12-26)20-32-34-28-15-7-22(18-30)8-16-28/h1-16,19-20,33-34H/b31-19+,32-20+

Standard InChI Key:  SAKKEWLGUSSOLE-GKTLAHRSSA-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: 440.51

Molecular Weight (Monoisotopic): 440.1749

AlogP: 5.99

#Rotatable Bonds: 7

Polar Surface Area: 96.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.33

CX LogP: 6.99

CX LogD: 6.98

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -0.91

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