N-(2-methyl-2-(2-phenyloxazol-4-yl)propyl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

ID: ALA5174272

Chembl Id: CHEMBL5174272

PubChem CID: 164881626

Max Phase: Preclinical

Molecular Formula: C23H19F3N4O3

Molecular Weight: 456.42

Names and Identifiers

Canonical SMILES:  CC(C)(CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1coc(-c2ccccc2)n1

Standard InChI:  InChI=1S/C23H19F3N4O3/c1-22(2,17-12-32-20(28-17)16-6-4-3-5-7-16)13-27-19(31)15-10-8-14(9-11-15)18-29-21(33-30-18)23(24,25)26/h3-12H,13H2,1-2H3,(H,27,31)

Standard InChI Key:  RCBGVHVPEXGPHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174272

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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: 456.42

Molecular Weight (Monoisotopic): 456.1409

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 94.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.07

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.48

References

1. Turkman N, Liu D, Pirola I..  (2022)  Design, synthesis, biochemical evaluation, radiolabeling and in vivo imaging with high affinity class-IIa histone deacetylase inhibitor for molecular imaging and targeted therapy.,  228  [PMID:34875522] [10.1016/j.ejmech.2021.114011]

Source

Source(1):

• Scientific Literature