ID: ALA47705
Chembl Id: CHEMBL47705
PubChem CID: 10060736
Max Phase: Preclinical
Molecular Formula: C11H17BN2O4
Molecular Weight: 252.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(Cc1ccc(B(O)O)cc1)C(=O)NCCO
Standard InChI: InChI=1S/C11H17BN2O4/c13-10(11(16)14-5-6-15)7-8-1-3-9(4-2-8)12(17)18/h1-4,10,15,17-18H,5-7,13H2,(H,14,16)
Standard InChI Key: YZUGQZGESMAYHE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 252.08 | Molecular Weight (Monoisotopic): 252.1281 | 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. Nemoto H, Cai J, Asao N, Iwamoto S, Yamamoto Y.. (1995) Synthesis and biological properties of water-soluble p-boronophenylalanine derivatives. Relationship between water solubility, cytotoxicity, and cellular uptake., 38 (10): [PMID:7752191] [10.1021/jm00010a012] |
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