| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2386171
Max Phase: Preclinical
Molecular Formula: C14H9BF6O
Molecular Weight: 318.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OB(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C14H9BF6O/c16-13(17,18)9-1-5-11(6-2-9)15(22)12-7-3-10(4-8-12)14(19,20)21/h1-8,22H
Standard InChI Key: JAIJCTZQENPKBN-UHFFFAOYSA-N
Associated Targets(Human)
ORAI1 Tchem ORAI 1/2/3 (82 Activities)
TRPV6 Tchem Transient receptor potential cation channel subfamily V member 6 (136 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 318.02 | Molecular Weight (Monoisotopic): 318.0651 | 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: |
References
| 1. Hofer A, Kovacs G, Zappatini A, Leuenberger M, Hediger MA, Lochner M.. (2013) Design, synthesis and pharmacological characterization of analogs of 2-aminoethyl diphenylborinate (2-APB), a known store-operated calcium channel blocker, for inhibition of TRPV6-mediated calcium transport., 21 (11): [PMID:23602525] [10.1016/j.bmc.2013.03.037] |
Source
Source(1):