3-((3-(4-chlorophenyl)isoxazol-5-yl)methyl)-5-(3-(tri-fluoromethyl)phenyl)-1,2,4-oxadiazole

ID: ALA5194261

Chembl Id: CHEMBL5194261

PubChem CID: 163322398

Max Phase: Preclinical

Molecular Formula: C19H11ClF3N3O2

Molecular Weight: 405.76

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(-c2nc(Cc3cc(-c4ccc(Cl)cc4)no3)no2)c1

Standard InChI:  InChI=1S/C19H11ClF3N3O2/c20-14-6-4-11(5-7-14)16-9-15(27-25-16)10-17-24-18(28-26-17)12-2-1-3-13(8-12)19(21,22)23/h1-9H,10H2

Standard InChI Key:  PDVAGTMZDZFJCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194261

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.76

Molecular Weight (Monoisotopic): 405.0492

AlogP: 5.65

#Rotatable Bonds: 4

Polar Surface Area: 64.95

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.87

References

1. Kumar Kushwaha P, Saurabh Srivastava K, Kumari N, Kumar R, Mitra D, Sharon A..  (2022)  Synthesis and anti-HIV activity of a new isoxazole containing disubstituted 1,2,4-oxadiazoles analogs.,  56  [PMID:35026631] [10.1016/j.bmc.2022.116612]

Source

Source(1):

• Scientific Literature