ID: ALA2386172

Max Phase: Preclinical

Molecular Formula: C16H14BF6NO

Molecular Weight: 361.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1ccc([B-]2(c3ccc(C(F)(F)F)cc3)[NH2+]CCO2)cc1

Standard InChI:  InChI=1S/C16H14BF6NO/c18-15(19,20)11-1-5-13(6-2-11)17(24-9-10-25-17)14-7-3-12(4-8-14)16(21,22)23/h1-8H,9-10,24H2

Standard InChI Key:  JZOXOJHUGOJDFB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 361.09

Molecular Weight (Monoisotopic): 361.1073

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:

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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):

• Scientific Literature