ID: ALA256023

Max Phase: Preclinical

Molecular Formula: C15H16BNO

Molecular Weight: 237.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1NB(c2ccccc2)O[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C15H16BNO/c1-12-15(13-8-4-2-5-9-13)18-16(17-12)14-10-6-3-7-11-14/h2-12,15,17H,1H3/t12-,15+/m1/s1

Standard InChI Key:  HHJCYJBOQILYAU-DOMZBBRYSA-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: 237.11

Molecular Weight (Monoisotopic): 237.1325

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