(S)-8-(4-Bromophenyl)-5-methyl-8-(2,2,2-trifluoroethoxy)-8H-[1,2,4]oxadiazolo[3,4-c][1,4]thiazin-3-one

ID: ALA3408525

Chembl Id: CHEMBL3408525

PubChem CID: 118730939

Max Phase: Preclinical

Molecular Formula: C14H10BrF3N2O3S

Molecular Weight: 423.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CS[C@@](OCC(F)(F)F)(c2ccc(Br)cc2)c2noc(=O)n21

Standard InChI:  InChI=1S/C14H10BrF3N2O3S/c1-8-6-24-14(22-7-13(16,17)18,9-2-4-10(15)5-3-9)11-19-23-12(21)20(8)11/h2-6H,7H2,1H3/t14-/m0/s1

Standard InChI Key:  HXZWMRQMVOIXHQ-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA3408525

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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: 423.21

Molecular Weight (Monoisotopic): 421.9548

AlogP: 3.94

#Rotatable Bonds: 3

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.98

References

1. Carosati E, Ioan P, Barrano GB, Caccamese S, Cosimelli B, Devlin FJ, Severi E, Spinelli D, Superchi S, Budriesi R..  (2015)  Synthesis and L-type calcium channel blocking activity of new chiral oxadiazolothiazinones.,  92  [PMID:25596477] [10.1016/j.ejmech.2014.12.044]

Source

Source(1):

• Scientific Literature