(R)-N-(1-(benzyl(methyl)amino)propan-2-yl)-4-(5-(bromodifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

ID: ALA5207250

Chembl Id: CHEMBL5207250

PubChem CID: 164881498

Max Phase: Preclinical

Molecular Formula: C21H21BrF2N4O2

Molecular Weight: 479.33

Names and Identifiers

Canonical SMILES:  C[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)Br)n2)cc1

Standard InChI:  InChI=1S/C21H21BrF2N4O2/c1-14(12-28(2)13-15-6-4-3-5-7-15)25-19(29)17-10-8-16(9-11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/t14-/m1/s1

Standard InChI Key:  ZLNNEMGTLBAWGN-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA5207250

   ---

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: 479.33

Molecular Weight (Monoisotopic): 478.0816

AlogP: 4.43

#Rotatable Bonds: 8

Polar Surface Area: 71.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.42

CX LogP: 4.82

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.67

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