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

ID: ALA4251128

Chembl Id: CHEMBL4251128

PubChem CID: 145985830

Max Phase: Preclinical

Molecular Formula: C21H20N4O

Molecular Weight: 344.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cn(Cc3cc(-c4ccccc4)no3)nn2)cc1C

Standard InChI:  InChI=1S/C21H20N4O/c1-14-9-16(3)19(10-15(14)2)21-13-25(24-22-21)12-18-11-20(23-26-18)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3

Standard InChI Key:  QGKRSNCNMCGQPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4251128

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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: 344.42

Molecular Weight (Monoisotopic): 344.1637

AlogP: 4.57

#Rotatable Bonds: 4

Polar Surface Area: 56.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.35

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.68

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