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

ID: ALA4237731

Chembl Id: CHEMBL4237731

PubChem CID: 145982728

Max Phase: Preclinical

Molecular Formula: C25H28N4O3

Molecular Weight: 432.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(-c2cn(Cc3cc(-c4ccc(OC)c(OC)c4)no3)nn2)cc1

Standard InChI:  InChI=1S/C25H28N4O3/c1-4-5-6-7-18-8-10-19(11-9-18)23-17-29(28-26-23)16-21-15-22(27-32-21)20-12-13-24(30-2)25(14-20)31-3/h8-15,17H,4-7,16H2,1-3H3

Standard InChI Key:  SRJYBDWMXSGHEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4237731

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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: 432.52

Molecular Weight (Monoisotopic): 432.2161

AlogP: 5.40

#Rotatable Bonds: 10

Polar Surface Area: 75.20

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.37

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.15

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