ID: ALA4475926
Chembl Id: CHEMBL4475926
PubChem CID: 786691
Max Phase: Preclinical
Molecular Formula: C12H13N3O3S
Molecular Weight: 279.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(C)n(S(=O)(=O)c2ccc(N)cc2)c(=O)n1
Standard InChI: InChI=1S/C12H13N3O3S/c1-8-7-9(2)15(12(16)14-8)19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
Standard InChI Key: WHSFESQVBRKCEG-UHFFFAOYSA-N
| 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: Unknown | 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: 279.32 | Molecular Weight (Monoisotopic): 279.0678 | AlogP: 0.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.03 | CX LogP: 0.58 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -1.42 |
| 1. Lee H, Ren J, Pesavento RP, Ojeda I, Rice AJ, Lv H, Kwon Y, Johnson ME.. (2019) Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling., 27 (10): [PMID:30940566] [10.1016/j.bmc.2019.03.050] |
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