ID: ALA5281769
Chembl Id: CHEMBL5281769
Max Phase: Preclinical
Molecular Formula: C6H12BNO4
Molecular Weight: 172.98
Associated Items:
Canonical SMILES: N[C@@H](CC/C=C/B(O)O)C(=O)O
Standard InChI: InChI=1S/C6H12BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h2,4-5,11-12H,1,3,8H2,(H,9,10)/b4-2+/t5-/m0/s1
Standard InChI Key: PZHKTUVCRZTDBK-FYTLMZHYSA-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: | 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: 172.98 | Molecular Weight (Monoisotopic): 173.0859 | 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. Xiao YC, Yu JL, Dai QQ, Li G, Li GB.. (2021) Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores., 64 (24.0): [PMID:34875836] [10.1021/acs.jmedchem.1c01691] |
Source(1):
