(R)-N-(1-(benzyl(methyl)amino)propan-2-yl)-6-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)nicotinamide

ID: ALA5190668

Chembl Id: CHEMBL5190668

PubChem CID: 71577194

Max Phase: Preclinical

Molecular Formula: C20H20F3N5O2

Molecular Weight: 419.41

Names and Identifiers

Canonical SMILES:  CC(CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)nc1

Standard InChI:  InChI=1S/C20H20F3N5O2/c1-13(11-28(2)12-14-6-4-3-5-7-14)25-18(29)15-8-9-16(24-10-15)17-26-19(30-27-17)20(21,22)23/h3-10,13H,11-12H2,1-2H3,(H,25,29)

Standard InChI Key:  LPCZNZVTHJYCCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190668

   N-[1-[benzyl(methyl)amino]propan-2-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide

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: 419.41

Molecular Weight (Monoisotopic): 419.1569

AlogP: 3.40

#Rotatable Bonds: 7

Polar Surface Area: 84.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.49

CX Basic pKa: 8.42

CX LogP: 3.73

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.93

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