isopropyl 5-(3-(2,6-dimethyl-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)phenoxy)propyl)isoxazole-3-carboxylate

ID: ALA4776066

Chembl Id: CHEMBL4776066

PubChem CID: 162642978

Max Phase: Preclinical

Molecular Formula: C21H22F3N3O5

Molecular Weight: 453.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(C(=O)OC(C)C)no1

Standard InChI:  InChI=1S/C21H22F3N3O5/c1-11(2)30-19(28)16-10-15(31-26-16)6-5-7-29-17-12(3)8-14(9-13(17)4)18-25-20(32-27-18)21(22,23)24/h8-11H,5-7H2,1-4H3

Standard InChI Key:  KTXTZHJAZNNFAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776066

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 453.42

Molecular Weight (Monoisotopic): 453.1512

AlogP: 4.94

#Rotatable Bonds: 8

Polar Surface Area: 100.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.64

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.20

References

1. Egorova A,Kazakova E,Jahn B,Ekins S,Makarov V,Schmidtke M.  (2020)  Novel pleconaril derivatives: Influence of substituents in the isoxazole and phenyl rings on the antiviral activity against enteroviruses.,  188  [PMID:31881489] [10.1016/j.ejmech.2019.112007]

Source

Source(1):

• Scientific Literature