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

ID: ALA4242864

Chembl Id: CHEMBL4242864

PubChem CID: 145983776

Max Phase: Preclinical

Molecular Formula: C20H18N4O3

Molecular Weight: 362.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2cn(Cc3cc(-c4ccccc4)no3)nn2)c1

Standard InChI:  InChI=1S/C20H18N4O3/c1-25-16-8-15(9-17(10-16)26-2)20-13-24(23-21-20)12-18-11-19(22-27-18)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3

Standard InChI Key:  CREFTHSVXSWCCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4242864

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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: 362.39

Molecular Weight (Monoisotopic): 362.1379

AlogP: 3.67

#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: 0.35

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.52

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