US9056843, 156

ID: ALA3692689

Chembl Id: CHEMBL3692689

Cas Number: 1418293-40-9

PubChem CID: 71230992

Max Phase: Preclinical

Molecular Formula: C21H21F3N4O2

Molecular Weight: 418.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H21F3N4O2/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:  RESDVUQVZOJNSO-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA3692689

   CID 71230992

2. Alternative Forms:

   

   ALA3692689

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.42

Molecular Weight (Monoisotopic): 418.1617

AlogP: 4.01

#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: 8.42

CX LogP: 4.57

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.76

References

1.  (2015)  Trifluoromethyl-oxadiazole derivatives and their use in the treatment of disease, 

2. 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(2):

• Scientific Literature
• BindingDB Database