(S)-4-(4-Bromophenyl)-4-(2,2,2-trifluoroethoxy)-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzothiazin-1-one

ID: ALA3408530

Chembl Id: CHEMBL3408530

PubChem CID: 118730944

Max Phase: Preclinical

Molecular Formula: C17H10BrF3N2O3S

Molecular Weight: 459.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1onc2n1-c1ccccc1S[C@@]2(OCC(F)(F)F)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C17H10BrF3N2O3S/c18-11-7-5-10(6-8-11)17(25-9-16(19,20)21)14-22-26-15(24)23(14)12-3-1-2-4-13(12)27-17/h1-8H,9H2/t17-/m0/s1

Standard InChI Key:  PFZOBHSCNYUKMJ-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3408530

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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: 459.24

Molecular Weight (Monoisotopic): 457.9548

AlogP: 4.47

#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: 5.97

CX LogD: 5.97

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.06

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