ID: ALA2386001

Max Phase: Preclinical

Molecular Formula: C18H16BNO

Molecular Weight: 273.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc([B-]2(c3ccccc3)OCc3cccc[n+]32)cc1

Standard InChI:  InChI=1S/C18H16BNO/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)20-14-8-7-13-18(20)15-21-19/h1-14H,15H2

Standard InChI Key:  UWSCJSOSXINLMD-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: 273.14

Molecular Weight (Monoisotopic): 273.1325

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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