ID: ALA255811

Max Phase: Preclinical

Molecular Formula: C14H22BNO

Molecular Weight: 231.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCB1O[C@H](c2ccccc2)[C@H](C)N1C

Standard InChI:  InChI=1S/C14H22BNO/c1-4-5-11-15-16(3)12(2)14(17-15)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3/t12-,14-/m0/s1

Standard InChI Key:  FTBXGQMOYJBKCA-JSGCOSHPSA-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: 231.15

Molecular Weight (Monoisotopic): 231.1794

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