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

ID: ALA4248911

Chembl Id: CHEMBL4248911

PubChem CID: 145983612

Max Phase: Preclinical

Molecular Formula: C23H24N4O3

Molecular Weight: 404.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(Cn3cc(-c4cc(C)c(C)cc4C)nn3)on2)cc1OC

Standard InChI:  InChI=1S/C23H24N4O3/c1-14-8-16(3)19(9-15(14)2)21-13-27(26-24-21)12-18-11-20(25-30-18)17-6-7-22(28-4)23(10-17)29-5/h6-11,13H,12H2,1-5H3

Standard InChI Key:  QJHWJXZEFZVBNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4248911

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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: 404.47

Molecular Weight (Monoisotopic): 404.1848

AlogP: 4.59

#Rotatable Bonds: 6

Polar Surface Area: 75.20

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.36

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.36

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