4,4'-bis(1-(2-(3-methoxyphenyl)hydrazono)ethyl)biphenyl

ID: ALA4448739

PubChem CID: 146304257

Max Phase: Preclinical

Molecular Formula: C30H30N4O2

Molecular Weight: 478.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(N/N=C(\C)c2ccc(-c3ccc(/C(C)=N/Nc4cccc(OC)c4)cc3)cc2)c1

Standard InChI:  InChI=1S/C30H30N4O2/c1-21(31-33-27-7-5-9-29(19-27)35-3)23-11-15-25(16-12-23)26-17-13-24(14-18-26)22(2)32-34-28-8-6-10-30(20-28)36-4/h5-20,33-34H,1-4H3/b31-21+,32-22+

Standard InChI Key:  QBIBZAQAJZXWBG-RWRHWQIFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4448739

   ---

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

Calculated Properties

Molecular Weight: 478.60

Molecular Weight (Monoisotopic): 478.2369

AlogP: 7.04

#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: 5.39

CX LogP: 6.65

CX LogD: 6.64

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -0.69

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