ID: ALA4459850
Chembl Id: CHEMBL4459850
PubChem CID: 135072931
Max Phase: Preclinical
Molecular Formula: C12H12BNO4
Molecular Weight: 245.04
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)/C(C#N)=C/c1ccc(B(O)O)cc1
Standard InChI: InChI=1S/C12H12BNO4/c1-2-18-12(15)10(8-14)7-9-3-5-11(6-4-9)13(16)17/h3-7,16-17H,2H2,1H3/b10-7+
Standard InChI Key: DFUODULZYWZKBQ-JXMROGBWSA-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: 245.04 | Molecular Weight (Monoisotopic): 245.0859 | 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] |
Source(1):
