3-(benzo[d][1,3]dioxol-5-yl)-5-((4-(3,5-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl)methyl)isoxazole

ID: ALA4247689

Chembl Id: CHEMBL4247689

PubChem CID: 145985315

Max Phase: Preclinical

Molecular Formula: C21H18N4O5

Molecular Weight: 406.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2cn(Cc3cc(-c4ccc5c(c4)OCO5)no3)nn2)c1

Standard InChI:  InChI=1S/C21H18N4O5/c1-26-15-5-14(6-16(8-15)27-2)19-11-25(24-22-19)10-17-9-18(23-30-17)13-3-4-20-21(7-13)29-12-28-20/h3-9,11H,10,12H2,1-2H3

Standard InChI Key:  VBZDKOQCZPPHMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4247689

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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: 406.40

Molecular Weight (Monoisotopic): 406.1277

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 93.66

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.35

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.23

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