ID: ALA3408528
Chembl Id: CHEMBL3408528
PubChem CID: 118730942
Max Phase: Preclinical
Molecular Formula: C17H13BrN2O3S
Molecular Weight: 405.27
Molecule Type: Small molecule
Associated Items:
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-/m1/s1
Standard InChI Key: OAMJWPLGTPOCHV-QGZVFWFLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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 |
| 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] |
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