ID: ALA2386005

Max Phase: Preclinical

Molecular Formula: C23H21BN2O2

Molecular Weight: 368.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+][C@H]1Cc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C23H21BN2O2/c27-23-22(15-17-16-25-21-14-8-7-13-20(17)21)26-24(28-23,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,22,25H,15,26H2/t22-/m0/s1

Standard InChI Key:  IQVVEGFMDLMSCI-QFIPXVFZSA-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: 368.25

Molecular Weight (Monoisotopic): 368.1696

AlogP:

#Rotatable Bonds:

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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