ID: ALA2035303
Chembl Id: CHEMBL2035303
PubChem CID: 70681692
Max Phase: Preclinical
Molecular Formula: C6H8BNO3S
Molecular Weight: 185.01
Molecule Type: Small molecule
Associated Items:
Synonyms: (Thiophene-2-Carboxamido)Methylboronic Acid | (Thiophene-2-Carboxamido)Methylboronic Acid|CHEMBL2035303
Canonical SMILES: O=C(NCB(O)O)c1cccs1
Standard InChI: InChI=1S/C6H8BNO3S/c9-6(8-4-7(10)11)5-2-1-3-12-5/h1-3,10-11H,4H2,(H,8,9)
Standard InChI Key: MXIZNIHFWKUWKQ-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 185.01 | Molecular Weight (Monoisotopic): 185.0318 | 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. 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] |
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