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

ID: ALA4240541

Chembl Id: CHEMBL4240541

PubChem CID: 145986148

Max Phase: Preclinical

Molecular Formula: C21H20N4O4

Molecular Weight: 392.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(Cc3cc(-c4ccc(OC)c(OC)c4)no3)nn2)cc1

Standard InChI:  InChI=1S/C21H20N4O4/c1-26-16-7-4-14(5-8-16)19-13-25(24-22-19)12-17-11-18(23-29-17)15-6-9-20(27-2)21(10-15)28-3/h4-11,13H,12H2,1-3H3

Standard InChI Key:  BFRXJOICWKSFEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4240541

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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: 392.42

Molecular Weight (Monoisotopic): 392.1485

AlogP: 3.67

#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: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.41

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