7-(6-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethoxy)hexyloxy)-4-methyl-2H-chromen-2-one

ID: ALA4283682

PubChem CID: 145991903

Max Phase: Preclinical

Molecular Formula: C26H27F2N3O4

Molecular Weight: 483.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCCCCCCOC(Cn3cncn3)c3ccc(F)cc3F)ccc12

Standard InChI:  InChI=1S/C26H27F2N3O4/c1-18-12-26(32)35-24-14-20(7-9-21(18)24)33-10-4-2-3-5-11-34-25(15-31-17-29-16-30-31)22-8-6-19(27)13-23(22)28/h6-9,12-14,16-17,25H,2-5,10-11,15H2,1H3

Standard InChI Key:  WGYFXRTWKXBESF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4283682

   ---

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: 483.52

Molecular Weight (Monoisotopic): 483.1970

AlogP: 5.37

#Rotatable Bonds: 12

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: -0.99

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