ID: ALA46127
Chembl Id: CHEMBL46127
PubChem CID: 9947843
Max Phase: Preclinical
Molecular Formula: C14H13N3O2S
Molecular Weight: 287.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1SC(=O)NN=C1c1ccc2c(c1)C1(CC1)C(=O)N2
Standard InChI: InChI=1S/C14H13N3O2S/c1-7-11(16-17-13(19)20-7)8-2-3-10-9(6-8)14(4-5-14)12(18)15-10/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,17,19)
Standard InChI Key: OSRABMBLFJSDDJ-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 287.34 | Molecular Weight (Monoisotopic): 287.0728 | AlogP: 2.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.35 | CX Basic pKa: 0.76 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -0.18 |
| 1. Forest MC, Lahouratate P, Martin M, Nadler G, Quiniou MJ, Zimmermann RG.. (1992) A novel class of cardiotonic agents: synthesis and biological evaluation of 5-substituted 3,6-dihydrothiadiazin-2-ones with cyclic AMP phosphodiesterase inhibiting and myofibrillar calcium sensitizing properties., 35 (1): [PMID:1310113] [10.1021/jm00079a022] |
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