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

ID: ALA4288139

PubChem CID: 145992729

Max Phase: Preclinical

Molecular Formula: C24H23F2N3O4

Molecular Weight: 455.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H23F2N3O4/c1-16-10-24(30)33-22-12-18(5-7-19(16)22)31-8-2-3-9-32-23(13-29-15-27-14-28-29)20-6-4-17(25)11-21(20)26/h4-7,10-12,14-15,23H,2-3,8-9,13H2,1H3

Standard InChI Key:  MGXRWUMSOWGSRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4288139

   ---

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: 455.46

Molecular Weight (Monoisotopic): 455.1657

AlogP: 4.59

#Rotatable Bonds: 10

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.09

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