ID: ALA2385997

Max Phase: Preclinical

Molecular Formula: C17H20BNO

Molecular Weight: 265.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc([B-]2(c3ccccc3)OC[C@@H]3CCC[NH+]32)cc1

Standard InChI:  InChI=1S/C17H20BNO/c1-3-8-15(9-4-1)18(16-10-5-2-6-11-16)19-13-7-12-17(19)14-20-18/h1-6,8-11,17,19H,7,12-14H2/t17-/m0/s1

Standard InChI Key:  MAWPESWLYSVGML-KRWDZBQOSA-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: 265.17

Molecular Weight (Monoisotopic): 265.1638

AlogP:

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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