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

ID: ALA5192381

Chembl Id: CHEMBL5192381

PubChem CID: 164881567

Max Phase: Preclinical

Molecular Formula: C21H19F3N4O4

Molecular Weight: 448.40

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H19F3N4O4/c1-31-12-16(19(30)25-11-13-5-3-2-4-6-13)26-18(29)15-9-7-14(8-10-15)17-27-20(32-28-17)21(22,23)24/h2-10,16H,11-12H2,1H3,(H,25,30)(H,26,29)/t16-/m1/s1

Standard InChI Key:  CWJXHDIASXAVLQ-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA5192381

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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: 448.40

Molecular Weight (Monoisotopic): 448.1358

AlogP: 2.82

#Rotatable Bonds: 8

Polar Surface Area: 106.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.32

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