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

ID: ALA3408527

Chembl Id: CHEMBL3408527

PubChem CID: 118730941

Max Phase: Preclinical

Molecular Formula: C17H13BrN2O3S

Molecular Weight: 405.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCO[C@@]1(c2ccc(Br)cc2)Sc2ccccc2-n2c1noc2=O

Standard InChI:  InChI=1S/C17H13BrN2O3S/c1-2-22-17(11-7-9-12(18)10-8-11)15-19-23-16(21)20(15)13-5-3-4-6-14(13)24-17/h3-10H,2H2,1H3/t17-/m0/s1

Standard InChI Key:  OAMJWPLGTPOCHV-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3408527

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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: 405.27

Molecular Weight (Monoisotopic): 403.9830

AlogP: 3.93

#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: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.81

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