N-(3-(benzyl(methyl)amino)-2,2-dimethyl-3-oxopropyl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

ID: ALA5201177

Chembl Id: CHEMBL5201177

PubChem CID: 164881504

Max Phase: Preclinical

Molecular Formula: C23H23F3N4O3

Molecular Weight: 460.46

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)C(=O)C(C)(C)CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1

Standard InChI:  InChI=1S/C23H23F3N4O3/c1-22(2,21(32)30(3)13-15-7-5-4-6-8-15)14-27-19(31)17-11-9-16(10-12-17)18-28-20(33-29-18)23(24,25)26/h4-12H,13-14H2,1-3H3,(H,27,31)

Standard InChI Key:  CLZRBQPQQIZJCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201177

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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: 460.46

Molecular Weight (Monoisotopic): 460.1722

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.49

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