ID: ALA257210

Max Phase: Preclinical

Molecular Formula: C16H18BNO

Molecular Weight: 251.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1[C@@H](c2ccccc2)OB(c2ccccc2)N1C

Standard InChI:  InChI=1S/C16H18BNO/c1-13-16(14-9-5-3-6-10-14)19-17(18(13)2)15-11-7-4-8-12-15/h3-13,16H,1-2H3/t13-,16-/m0/s1

Standard InChI Key:  RHEOVNWEAAUANC-BBRMVZONSA-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: 251.14

Molecular Weight (Monoisotopic): 251.1481

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. Aharoni R, Bronstheyn M, Jabbour A, Zaks B, Srebnik M, Steinberg D..  (2008)  Oxazaborolidine derivatives inducing autoinducer-2 signal transduction in Vibrio harveyi.,  16  (4): [PMID:18053731] [10.1016/j.bmc.2007.11.032]

Source

Source(1):

• Scientific Literature