N-(3-(benzylamino)-2,2-dimethyl-3-oxopropyl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

ID: ALA5197249

Chembl Id: CHEMBL5197249

PubChem CID: 168286383

Max Phase: Preclinical

Molecular Formula: C22H21F3N4O3

Molecular Weight: 446.43

Names and Identifiers

Canonical SMILES:  CC(C)(CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C22H21F3N4O3/c1-21(2,19(31)26-12-14-6-4-3-5-7-14)13-27-18(30)16-10-8-15(9-11-16)17-28-20(32-29-17)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,31)(H,27,30)

Standard InChI Key:  XZTJFPFYDMYICU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197249

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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: 446.43

Molecular Weight (Monoisotopic): 446.1566

AlogP: 3.83

#Rotatable Bonds: 7

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: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.41

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