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

ID: ALA4247762

Chembl Id: CHEMBL4247762

PubChem CID: 145986251

Max Phase: Preclinical

Molecular Formula: C22H22N4O5

Molecular Weight: 422.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2cn(Cc3cc(-c4ccc(OC)c(OC)c4)no3)nn2)c1

Standard InChI:  InChI=1S/C22H22N4O5/c1-27-16-7-15(8-17(10-16)28-2)20-13-26(25-23-20)12-18-11-19(24-31-18)14-5-6-21(29-3)22(9-14)30-4/h5-11,13H,12H2,1-4H3

Standard InChI Key:  IAGFBUSAJUBSPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4247762

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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: 422.44

Molecular Weight (Monoisotopic): 422.1590

AlogP: 3.68

#Rotatable Bonds: 8

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: 0.36

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.25

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