(R)-N-(1-(benzylamino)-3-methoxy-1-oxopropan-2-yl)-6-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)nicotinamide

ID: ALA5198169

Chembl Id: CHEMBL5198169

PubChem CID: 164881497

Max Phase: Preclinical

Molecular Formula: C20H18F3N5O4

Molecular Weight: 449.39

Names and Identifiers

Canonical SMILES:  COC[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)nc1)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C20H18F3N5O4/c1-31-11-15(18(30)25-9-12-5-3-2-4-6-12)26-17(29)13-7-8-14(24-10-13)16-27-19(32-28-16)20(21,22)23/h2-8,10,15H,9,11H2,1H3,(H,25,30)(H,26,29)/t15-/m1/s1

Standard InChI Key:  YDSJWQSBIVXVOO-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA5198169

   ---

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: 449.39

Molecular Weight (Monoisotopic): 449.1311

AlogP: 2.21

#Rotatable Bonds: 8

Polar Surface Area: 119.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.27

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

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