[14C]-(S)-3-(Aminomethyl)-7-(3-hydroxypropoxy)-1-hydroxy-1,3-dihydro-2,1-benzoxaborole hydrochloride

ID: ALA3527376

PubChem CID: 118753311

Max Phase: Preclinical

Molecular Formula: C11H17BClNO4

Molecular Weight: 237.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N[14CH2][C@H]1OB(O)c2c(OCCCO)cccc21

Standard InChI:  InChI=1S/C11H16BNO4.ClH/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;/h1,3-4,10,14-15H,2,5-7,13H2;1H/t10-;/m1./s1/i7+2;

Standard InChI Key:  DADYQGIQOBJGIW-ZUYYDYDXSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.4827   -2.1780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -4.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765   -3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   -4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885   -5.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -4.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -3.7678    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740   -2.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -2.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -2.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479   -5.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   -6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308   -2.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  6
 16 17  1  0
 10 18  1  0
M  ISO  1  16  14
M  END

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

Calculated Properties

Molecular Weight: 237.06

Molecular Weight (Monoisotopic): 237.1172

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CX Basic pKa: ┄

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References

1. Bowers GD, Tenero D, Patel P, Huynh P, Sigafoos J, O'Mara K, Young GC, Dumont E, Cunningham E, Kurtinecz M, Stump P, Conde JJ, Chism JP, Reese MJ, Yueh YL, Tomayko JF..  (2013)  Disposition and metabolism of GSK2251052 in humans: a novel boron-containing antibiotic.,  41  (5): [PMID:23439661] [10.1124/dmd.112.050153]

Source

Source(1):

• Scientific Literature