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

ID: ALA5184901

Chembl Id: CHEMBL5184901

PubChem CID: 164881590

Max Phase: Preclinical

Molecular Formula: C21H18F4N4O4

Molecular Weight: 466.39

Names and Identifiers

Canonical SMILES:  COC[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)NCc1ccc(F)cc1

Standard InChI:  InChI=1S/C21H18F4N4O4/c1-32-11-16(19(31)26-10-12-2-8-15(22)9-3-12)27-18(30)14-6-4-13(5-7-14)17-28-20(33-29-17)21(23,24)25/h2-9,16H,10-11H2,1H3,(H,26,31)(H,27,30)/t16-/m1/s1

Standard InChI Key:  PIZQVAZHHKLYSG-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA5184901

   ---

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: 466.39

Molecular Weight (Monoisotopic): 466.1264

AlogP: 2.96

#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: 13.60

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.45

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