ID: ALA2386011

Max Phase: Preclinical

Molecular Formula: C16H20BNO3

Molecular Weight: 285.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1[B-]1(c2ccccc2OC)[NH2+]CCO1

Standard InChI:  InChI=1S/C16H20BNO3/c1-19-15-9-5-3-7-13(15)17(18-11-12-21-17)14-8-4-6-10-16(14)20-2/h3-10H,11-12,18H2,1-2H3

Standard InChI Key:  DEUAMJBPCFKHRQ-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: 285.15

Molecular Weight (Monoisotopic): 285.1536

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