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

ID: ALA4276799

PubChem CID: 145985641

Max Phase: Preclinical

Molecular Formula: C24H24F4N6O2

Molecular Weight: 504.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H24F4N6O2/c25-17-3-5-19(21(27)9-17)23(11-33-15-29-13-31-33)35-7-1-2-8-36-24(12-34-16-30-14-32-34)20-6-4-18(26)10-22(20)28/h3-6,9-10,13-16,23-24H,1-2,7-8,11-12H2

Standard InChI Key:  WPZMZWZBRCCINR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4276799

   ---

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: 504.49

Molecular Weight (Monoisotopic): 504.1897

AlogP: 4.42

#Rotatable Bonds: 13

Polar Surface Area: 79.88

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.31

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -0.85

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