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

ID: ALA5197621

Chembl Id: CHEMBL5197621

PubChem CID: 168284815

Max Phase: Preclinical

Molecular Formula: C21H21F3N4O2

Molecular Weight: 418.42

Names and Identifiers

Canonical SMILES:  C[C@H](CN(C)Cc1ccccc1)NC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1

Standard InChI:  InChI=1S/C21H21F3N4O2/c1-14(12-28(2)13-15-7-4-3-5-8-15)25-19(29)17-10-6-9-16(11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/t14-/m1/s1

Standard InChI Key:  SHNIXXLOESSTKY-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA5197621

   ---

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: 418.42

Molecular Weight (Monoisotopic): 418.1617

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 71.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.42

CX LogP: 4.57

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.85

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