ID: ALA4474485
Chembl Id: CHEMBL4474485
PubChem CID: 58343687
Max Phase: Preclinical
Molecular Formula: C12H11BN2OS
Molecular Weight: 242.11
Molecule Type: Unknown
Associated Items:
Canonical SMILES: OB1c2sccc2C=NN1Cc1ccccc1
Standard InChI: InChI=1S/C12H11BN2OS/c16-13-12-11(6-7-17-12)8-14-15(13)9-10-4-2-1-3-5-10/h1-8,16H,9H2
Standard InChI Key: HSTIRJHBTZBFIS-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: 242.11 | Molecular Weight (Monoisotopic): 242.0685 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Fernandes GFS, Denny WA, Dos Santos JL.. (2019) Boron in drug design: Recent advances in the development of new therapeutic agents., 179 [PMID:31288128] [10.1016/j.ejmech.2019.06.092] |
| 2. Das BC, Adil Shareef M, Das S, Nandwana NK, Das Y, Saito M, Weiss LM.. (2022) Boron-Containing heterocycles as promising pharmacological agents., 63 [PMID:35453036] [10.1016/j.bmc.2022.116748] |
| 3. Kim HR, Tagirasa R, Yoo E.. (2021) Covalent Small Molecule Immunomodulators Targeting the Protease Active Site., 64 (9.0): [PMID:33904753] [10.1021/acs.jmedchem.1c00172] |
Source(1):
