ID: ALA2386004

Max Phase: Preclinical

Molecular Formula: C15H16BNO3

Molecular Weight: 269.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+][C@H]1CO

Standard InChI:  InChI=1S/C15H16BNO3/c18-11-14-15(19)20-16(17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,18H,11,17H2/t14-/m0/s1

Standard InChI Key:  LNPGTFHLFOEDKF-AWEZNQCLSA-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: 269.11

Molecular Weight (Monoisotopic): 269.1223

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