3-(3,4-dimethoxyphenyl)-5-((4-(4-(trifluoromethoxy)phenyl)-1H-1,2,3-triazol-1-yl)methyl)isoxazole

ID: ALA4250649

Chembl Id: CHEMBL4250649

PubChem CID: 145984592

Max Phase: Preclinical

Molecular Formula: C21H17F3N4O4

Molecular Weight: 446.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(Cn3cc(-c4ccc(OC(F)(F)F)cc4)nn3)on2)cc1OC

Standard InChI:  InChI=1S/C21H17F3N4O4/c1-29-19-8-5-14(9-20(19)30-2)17-10-16(32-26-17)11-28-12-18(25-27-28)13-3-6-15(7-4-13)31-21(22,23)24/h3-10,12H,11H2,1-2H3

Standard InChI Key:  ZJSOHUWDTFMCIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4250649

   ---

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: 446.39

Molecular Weight (Monoisotopic): 446.1202

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 84.43

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.37

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.53

References

1. Zimmermann LA, de Moraes MH, da Rosa R, de Melo EB, Paula FR, Schenkel EP, Steindel M, Bernardes LSC..  (2018)  Synthesis and SAR of new isoxazole-triazole bis-heterocyclic compounds as analogues of natural lignans with antiparasitic activity.,  26  (17): [PMID:30173929] [10.1016/j.bmc.2018.08.025]

Source

Source(1):

• Scientific Literature