(R)-N-(1-(benzylamino)-1-oxopropan-2-yl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

ID: ALA5184794

Chembl Id: CHEMBL5184794

PubChem CID: 164881638

Max Phase: Preclinical

Molecular Formula: C20H17F3N4O3

Molecular Weight: 418.38

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C20H17F3N4O3/c1-12(17(28)24-11-13-5-3-2-4-6-13)25-18(29)15-9-7-14(8-10-15)16-26-19(30-27-16)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,29)/t12-/m1/s1

Standard InChI Key:  LMMKVWMXYIWRCN-GFCCVEGCSA-N

Alternative Forms

1. Parent:

   

   ALA5184794

   ---

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: 418.38

Molecular Weight (Monoisotopic): 418.1253

AlogP: 3.19

#Rotatable Bonds: 6

Polar Surface Area: 97.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.57

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