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(R)-8-(4-bromophenyl)-8-ethoxy-5-methyl-[1,2,4]oxadiazolo[3,4-c][1,4]thiazin-3(8H)-one

ID: ALA441691

Chembl Id: CHEMBL441691

PubChem CID: 11849744

Max Phase: Preclinical

Molecular Formula: C14H13BrN2O3S

Molecular Weight: 369.24

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C14H13BrN2O3S/c1-3-19-14(10-4-6-11(15)7-5-10)12-16-20-13(18)17(12)9(2)8-21-14/h4-8H,3H2,1-2H3/t14-/m1/s1

Standard InChI Key: XCFCFGDFIJDQNG-CQSZACIVSA-N

Parent:

ALA441691
(8R)-8-(4-bromophenyl)-8-ethoxy-5-methyl-[1,2,4]oxadiazolo[3,4-c][1,4]thiazin-3-one

Cavia porcellus (23802 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Aorta (327 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ileum (856 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Right atrium (265 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Left atrium (264 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 369.24	Molecular Weight (Monoisotopic): 367.9830	AlogP: 3.40	#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: 3.90	CX LogD: 3.90
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.83	Np Likeness Score: -0.67

1. Carosati E, Cruciani G, Chiarini A, Budriesi R, Ioan P, Spisani R, Spinelli D, Cosimelli B, Fusi F, Frosini M, Matucci R, Gasparrini F, Ciogli A, Stephens PJ, Devlin FJ.. (2006) Calcium channel antagonists discovered by a multidisciplinary approach., 49 (17): [PMID:16913709] [10.1021/jm0604373]
2. Carosati E, Budriesi R, Ioan P, Ugenti MP, Frosini M, Fusi F, Corda G, Cosimelli B, Spinelli D, Chiarini A, Cruciani G.. (2008) Discovery of novel and cardioselective diltiazem-like calcium channel blockers via virtual screening., 51 (18): [PMID:18754582] [10.1021/jm800151n]
3. 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]

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