Tert-butyl 3-phenyl-4-(4-(4-(trifluoromethoxy)phenyl)-1H-1,2,3-triazole-1-carbonyl)piperazine-1-carboxylate

ID: ALA5274434

Chembl Id: CHEMBL5274434

Max Phase: Preclinical

Molecular Formula: C25H26F3N5O4

Molecular Weight: 517.51

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(c2ccccc2)C1

Standard InChI:  InChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(35)31-13-14-32(21(16-31)18-7-5-4-6-8-18)22(34)33-15-20(29-30-33)17-9-11-19(12-10-17)36-25(26,27)28/h4-12,15,21H,13-14,16H2,1-3H3

Standard InChI Key:  MCQNBNJCBIKELG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274434

   ---

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: 517.51

Molecular Weight (Monoisotopic): 517.1937

AlogP: 5.11

#Rotatable Bonds: 3

Polar Surface Area: 89.79

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.22

References

1. Deng H, Li W..  (2020)  Therapeutic potential of targeting α/β-Hydrolase domain-containing 6 (ABHD6).,  198  [PMID:32371333] [10.1016/j.ejmech.2020.112353]

Source

Source(1):

• Scientific Literature