ID: ALA4572780

Max Phase: Preclinical

Molecular Formula: C26H20Br2N4

Molecular Weight: 548.28

Molecule Type: Unknown

Representations

Canonical SMILES:  Brc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(Br)cc4)c3)cc2)cc1

Standard InChI:  InChI=1S/C26H20Br2N4/c27-23-8-12-25(13-9-23)31-29-17-19-4-6-21(7-5-19)22-3-1-2-20(16-22)18-30-32-26-14-10-24(28)11-15-26/h1-18,31-32H/b29-17+,30-18+

Standard InChI Key:  YOCXZYGYPKMEIQ-YAGSLNJISA-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: 548.28

Molecular Weight (Monoisotopic): 546.0055

AlogP: 7.77

#Rotatable Bonds: 7

Polar Surface Area: 48.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.18

CX LogP: 8.81

CX LogD: 8.81

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.18

Np Likeness Score: -0.90

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