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

ID: ALA5176419

Chembl Id: CHEMBL5176419

PubChem CID: 164881623

Max Phase: Preclinical

Molecular Formula: C21H20F4N4O2

Molecular Weight: 436.41

Names and Identifiers

Canonical SMILES:  C[C@H](CN(C)Cc1ccc(F)cc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1

Standard InChI:  InChI=1S/C21H20F4N4O2/c1-13(11-29(2)12-14-3-9-17(22)10-4-14)26-19(30)16-7-5-15(6-8-16)18-27-20(31-28-18)21(23,24)25/h3-10,13H,11-12H2,1-2H3,(H,26,30)/t13-/m1/s1

Standard InChI Key:  XHBUYNGUODCSLB-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5176419

   ---

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: 436.41

Molecular Weight (Monoisotopic): 436.1522

AlogP: 4.14

#Rotatable Bonds: 7

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: 8.11

CX LogP: 4.72

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.89

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