ID: ALA414621
Chembl Id: CHEMBL414621
PubChem CID: 514161
Max Phase: Preclinical
Molecular Formula: C10H8N2O2S
Molecular Weight: 220.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1nc(Cc2ccccc2)sc(=O)[nH]1
Standard InChI: InChI=1S/C10H8N2O2S/c13-9-11-8(15-10(14)12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13,14)
Standard InChI Key: PREWKURSUZZSQV-UHFFFAOYSA-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 |
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| Molecular Weight: 220.25 | Molecular Weight (Monoisotopic): 220.0306 | AlogP: 0.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.82 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.21 | CX Basic pKa: ┄ | CX LogP: 1.87 | CX LogD: -0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.81 | Np Likeness Score: -0.99 |
| 1. Coburn RA, Ho C, Bronstein ML.. (1982) Synthesis and in vitro antimicrobial activity of 5-substituted 2H-1,3,5-thiadiazine-2,4(3H)-diones., 25 (4): [PMID:7069727] [10.1021/jm00346a028] |
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