(5aS,8aS)-3-(2-chloro-4-(trifluoromethyl)phenyl)-7-(tetrahydro-2H-pyran-4-yl)-4,5a,6,7,8,8a-hexahydropyrrolo[3,4-b][1,2,3]triazolo[1,5-d][1,4]oxazine

ID: ALA5190165

PubChem CID: 86297179

Max Phase: Preclinical

Molecular Formula: C19H20ClF3N4O2

Molecular Weight: 428.84

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)c(Cl)c1

Standard InChI:  InChI=1S/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1

Standard InChI Key:  DVCGAUADRZZLFE-RDJZCZTQSA-N

Molfile:  

 
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    1.5358   -0.0434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5190165

   CID 86297179

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: 428.84

Molecular Weight (Monoisotopic): 428.1227

AlogP: 3.55

#Rotatable Bonds: 2

Polar Surface Area: 52.41

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.72

CX LogP: 3.09

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -1.23

References

1. Díaz JL, Cuevas F, Oliva AI, Font D, Sarmentero MÁ, Álvarez-Bercedo P, López-Valbuena JM, Pericàs MA, Enrech R, Montero A, Yeste S, Vidal-Torres A, Álvarez I, Pérez P, Cendán CM, Cobos EJ, Vela JM, Almansa C..  (2021)  Tricyclic Triazoles as σ₁ Receptor Antagonists for Treating Pain.,  64  (8.0): [PMID:33826322] [10.1021/acs.jmedchem.1c00244]

Source

Source(1):

• Scientific Literature