ID: ALA4475377

Max Phase: Preclinical

Molecular Formula: C28H26N4O2

Molecular Weight: 450.54

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(OC)cc4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C28H26N4O2/c1-33-27-15-11-25(12-16-27)31-29-19-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-30-32-26-13-17-28(34-2)18-14-26/h3-20,31-32H,1-2H3/b29-19+,30-20+

Standard InChI Key:  GZQTZQVYCUTGID-CZYCKNNWSA-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: 450.54

Molecular Weight (Monoisotopic): 450.2056

AlogP: 6.26

#Rotatable Bonds: 9

Polar Surface Area: 67.24

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: 5.65

CX LogP: 6.96

CX LogD: 6.95

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.64

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