ID: ALA4066786

Max Phase: Preclinical

Molecular Formula: C9H12BCl2NO3

Molecular Weight: 227.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl

Standard InChI:  InChI=1S/C9H11BClNO3.ClH/c1-14-6-3-2-5(11)8-7(4-12)15-10(13)9(6)8;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1

Standard InChI Key:  VYXKLUZLMDYLGD-OGFXRTJISA-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: 227.46

Molecular Weight (Monoisotopic): 227.0521

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. Li X, Hernandez V, Rock FL, Choi W, Mak YSL, Mohan M, Mao W, Zhou Y, Easom EE, Plattner JJ, Zou W, Pérez-Herrán E, Giordano I, Mendoza-Losana A, Alemparte C, Rullas J, Angulo-Barturen I, Crouch S, Ortega F, Barros D, Alley MRK..  (2017)  Discovery of a Potent and Specific M. tuberculosis Leucyl-tRNA Synthetase Inhibitor: (S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol (GSK656).,  60  (19): [PMID:28953378] [10.1021/acs.jmedchem.7b00631]

Source

Source(1):

• Scientific Literature