ID: ALA574877
Chembl Id: CHEMBL574877
PubChem CID: 44474789
Max Phase: Preclinical
Molecular Formula: C16H16BNO7
Molecular Weight: 345.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(OC)c1C(=O)Nc1cc(B(O)O)cc(C(=O)O)c1
Standard InChI: InChI=1S/C16H16BNO7/c1-24-12-4-3-5-13(25-2)14(12)15(19)18-11-7-9(16(20)21)6-10(8-11)17(22)23/h3-8,22-23H,1-2H3,(H,18,19)(H,20,21)
Standard InChI Key: XWCPDEIVLCWOCM-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: 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: 345.12 | Molecular Weight (Monoisotopic): 345.1020 | 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. Inglis SR, Zervosen A, Woon EC, Gerards T, Teller N, Fischer DS, Luxen A, Schofield CJ.. (2009) Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors., 52 (19): [PMID:19731939] [10.1021/jm9009718] |
| 2. Zervosen A, Bouillez A, Herman A, Amoroso A, Joris B, Sauvage E, Charlier P, Luxen A.. (2012) Synthesis and evaluation of boronic acids as inhibitors of Penicillin Binding Proteins of classes A, B and C., 20 (12): [PMID:22579615] [10.1016/j.bmc.2012.04.018] |
Source(1):
