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

ID: ALA5199173

Chembl Id: CHEMBL5199173

PubChem CID: 164881583

Max Phase: Preclinical

Molecular Formula: C21H19F3N4O3

Molecular Weight: 432.40

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1

Standard InChI:  InChI=1S/C21H19F3N4O3/c1-28(13-14-5-3-2-4-6-14)17(29)11-12-25-19(30)16-9-7-15(8-10-16)18-26-20(31-27-18)21(22,23)24/h2-10H,11-13H2,1H3,(H,25,30)

Standard InChI Key:  VXGLTFXWCUCSNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199173

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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: 432.40

Molecular Weight (Monoisotopic): 432.1409

AlogP: 3.53

#Rotatable Bonds: 7

Polar Surface Area: 88.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

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