ID: ALA4454311

Max Phase: Preclinical

Molecular Formula: C22H30N4

Molecular Weight: 350.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)N/N=C/c1ccc(-c2ccc(/C=N/NC(C)(C)C)cc2)cc1

Standard InChI:  InChI=1S/C22H30N4/c1-21(2,3)25-23-15-17-7-11-19(12-8-17)20-13-9-18(10-14-20)16-24-26-22(4,5)6/h7-16,25-26H,1-6H3/b23-15+,24-16+

Standard InChI Key:  PJBPASCJUVXPNY-DFEHQXHXSA-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: 350.51

Molecular Weight (Monoisotopic): 350.2470

AlogP: 4.80

#Rotatable Bonds: 5

Polar Surface Area: 48.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.54

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.49

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