ID: ALA2386173

Max Phase: Preclinical

Molecular Formula: C12H9BF2O

Molecular Weight: 218.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  OB(c1ccc(F)cc1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C12H9BF2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,16H

Standard InChI Key:  KNMXUZFSCITFDI-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: 218.01

Molecular Weight (Monoisotopic): 218.0715

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):

• Scientific Literature