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

ID: ALA5202041

PubChem CID: 168291610

Max Phase: Preclinical

Molecular Formula: C19H21F3N4O2

Molecular Weight: 394.40

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)cc1

Standard InChI:  InChI=1S/C19H21F3N4O2/c20-19(21,22)13-3-1-12(2-4-13)18-16-11-28-17-10-25(14-5-7-27-8-6-14)9-15(17)26(16)24-23-18/h1-4,14-15,17H,5-11H2/t15-,17-/m0/s1

Standard InChI Key:  RNTHXFBVYRBBEJ-RDJZCZTQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5202041

   ---

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: 394.40

Molecular Weight (Monoisotopic): 394.1617

AlogP: 2.90

#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: 9.73

CX LogP: 2.48

CX LogD: 0.18

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -1.04

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