1,6-bis(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethoxy)hexane

ID: ALA4284744

PubChem CID: 145993034

Max Phase: Preclinical

Molecular Formula: C26H28F4N6O2

Molecular Weight: 532.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(C(Cn2cncn2)OCCCCCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1

Standard InChI:  InChI=1S/C26H28F4N6O2/c27-19-5-7-21(23(29)11-19)25(13-35-17-31-15-33-35)37-9-3-1-2-4-10-38-26(14-36-18-32-16-34-36)22-8-6-20(28)12-24(22)30/h5-8,11-12,15-18,25-26H,1-4,9-10,13-14H2

Standard InChI Key:  HPYRHKYHJZPMAX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4284744

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 532.54

Molecular Weight (Monoisotopic): 532.2210

AlogP: 5.20

#Rotatable Bonds: 15

Polar Surface Area: 79.88

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.31

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -0.78

References

1. Zhang Y, Damu GLV, Cui SF, Mi JL, Tangadanchu VKR, Zhou CH..  (2017)  Discovery of potential antifungal triazoles: design, synthesis, biological evaluation, and preliminary antifungal mechanism exploration.,  8  (8): [PMID:30108874] [10.1039/C7MD00112F]

Source

Source(1):

• Scientific Literature