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ID: ALA3408531
Max Phase: Preclinical
Molecular Formula: C17H10BrF3N2O3S
Molecular Weight: 459.24
Molecule Type: Small molecule
Associated Items:
Representations
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-/m1/s1
Standard InChI Key: PFZOBHSCNYUKMJ-QGZVFWFLSA-N
Associated Targets(non-human)
Right atrium 265 Activities
Left atrium 264 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| 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):